GENERAL INFO

Title: Afidopyropen_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351868
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C33H39NO9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

JOB |

Energies

Energy Value Units
SCF Done: -2013.39949224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1027 0.3132 -0.5358 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9939 -259.4221 -266.7162 -20.6238 1.5634 -10.3175

JOB |

Energies

Energy Value Units
SCF Done: -2013.39949224 Eh
Zero-point correction 0.681246 Eh
Thermal correction to Energy 0.720370 Eh
Thermal correction to Enthalpy 0.721315 Eh
Thermal correction to Gibbs Free Energy 0.608457 Eh
Sum of electronic and zero-point Energies -2012.718246 Eh
Sum of electronic and thermal Energies -2012.679122 Eh
Sum of electronic and thermal Enthalpies -2012.678178 Eh
Sum of electronic and thermal Free Energies -2012.791035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1027 0.3132 -0.5358 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9939 -259.4221 -266.7162 -20.6238 1.5634 -10.3175

JOB |

Energies

Energy Value Units
SCF Done: -2013.39949224 Eh

Energy Value Units
HF -2013.3994922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1027 0.3132 -0.5358 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9939 -259.4221 -266.7162 -20.6238 1.5634 -10.3175

JOB |

Energies

Energy Value Units
SCF Done: -2013.39949224 Eh

Energy Value Units
HF -2013.3994922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1027 0.3132 -0.5358 1.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9939 -259.4221 -266.7162 -20.6238 1.5634 -10.3175

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2013.53376688 Eh

Energy Value Units
HF -2013.5337669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1047 0.2999 -0.4468 1.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4799 -258.5847 -265.6505 -20.4789 1.2684 -10.1645

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