GENERAL INFO

Title: 000105570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 16 O 3
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: -1414.68925716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 -0.1066 -0.5487 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3321 -192.4089 -176.8191 -3.7742 3.2941 3.4088

JOB |

Energies

Energy Value Units
SCF Done: -1414.68928445 Eh
Zero-point correction 0.367861 Eh
Thermal correction to Energy 0.392897 Eh
Thermal correction to Enthalpy 0.393841 Eh
Thermal correction to Gibbs Free Energy 0.312482 Eh
Sum of electronic and zero-point Energies -1414.321424 Eh
Sum of electronic and thermal Energies -1414.296388 Eh
Sum of electronic and thermal Enthalpies -1414.295443 Eh
Sum of electronic and thermal Free Energies -1414.376802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.5608 0.0064 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4811 -175.9596 -193.1476 0.0750 -4.3971 0.1050

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