GENERAL INFO

Title: 000239532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H23NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1510.76344368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2013 1.4603 1.4683 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0752 -179.7745 -194.4449 0.8226 -3.7733 6.7735

JOB |

Energies

Energy Value Units
SCF Done: -1510.76338505 Eh
Zero-point correction 0.452041 Eh
Thermal correction to Energy 0.479033 Eh
Thermal correction to Enthalpy 0.479977 Eh
Thermal correction to Gibbs Free Energy 0.393766 Eh
Sum of electronic and zero-point Energies -1510.311344 Eh
Sum of electronic and thermal Energies -1510.284352 Eh
Sum of electronic and thermal Enthalpies -1510.283408 Eh
Sum of electronic and thermal Free Energies -1510.369619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1247 -1.6147 -1.4709 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1690 -179.9805 -194.5365 0.6552 3.9561 6.4118

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