GENERAL INFO

Title: /Shared_Molecules Q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474045
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H13N
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
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: -329.081649994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6823 -0.0006 0.0026 1.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0271 -49.0934 -49.0949 0.0007 -0.0119 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -329.081649994 Eh
Zero-point correction 0.193275 Eh
Thermal correction to Energy 0.199084 Eh
Thermal correction to Enthalpy 0.200028 Eh
Thermal correction to Gibbs Free Energy 0.163783 Eh
Sum of electronic and zero-point Energies -328.888375 Eh
Sum of electronic and thermal Energies -328.882566 Eh
Sum of electronic and thermal Enthalpies -328.881622 Eh
Sum of electronic and thermal Free Energies -328.917867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6823 -0.0006 0.0026 1.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0271 -49.0934 -49.0949 0.0007 -0.0119 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -329.157122862 Eh

Energy Value Units
HF -329.1571229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5836 -0.0006 0.0023 1.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9045 -49.4273 -49.4289 0.0008 -0.0111 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -329.261871221 Eh

Energy Value Units
HF -329.2618712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6417 -0.0008 0.0024 1.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0436 -49.2957 -49.2970 0.0008 -0.0117 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -329.036521782 Eh

Energy Value Units
HF -329.0365218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5987 -0.0007 0.0024 1.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6659 -49.0459 -49.0473 0.0008 -0.0114 -0.0000

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