GENERAL INFO

Title: /3rd_Condensation A3-Q1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474021
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C43H79BN4O9
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -2605.75271645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5043 -7.3703 -2.4981 9.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.7418 -338.2772 -356.3245 -21.8242 -0.3273 1.0807

JOB |

Energies

Energy Value Units
SCF Done: -2605.75271645 Eh
Zero-point correction 1.198671 Eh
Thermal correction to Energy 1.264051 Eh
Thermal correction to Enthalpy 1.264995 Eh
Thermal correction to Gibbs Free Energy 1.095826 Eh
Sum of electronic and zero-point Energies -2604.554045 Eh
Sum of electronic and thermal Energies -2604.488666 Eh
Sum of electronic and thermal Enthalpies -2604.487721 Eh
Sum of electronic and thermal Free Energies -2604.656891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5043 -7.3703 -2.4981 9.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.7418 -338.2772 -356.3245 -21.8242 -0.3273 1.0807

JOB |

Energies

Energy Value Units
SCF Done: -2606.37040082 Eh

Energy Value Units
HF -2606.3704008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6933 -7.3788 -2.5423 9.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.5151 -339.5737 -358.3414 -21.9331 -0.5959 0.9941

JOB |

Energies

Energy Value Units
SCF Done: -2607.04196109 Eh

Energy Value Units
HF -2607.0419611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8174 -7.3644 -2.4800 9.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8678 -339.7224 -357.7415 -22.2429 -0.1334 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -2605.05204133 Eh

Energy Value Units
HF -2605.0520413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8395 -7.2726 -2.5223 9.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2186 -339.9612 -357.9739 -22.0852 -0.1989 0.8973

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