GENERAL INFO

Title: 000068068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 20 O 1
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: -1190.68334912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 4.1600 0.0002 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4010 -164.1262 -168.8490 0.0044 4.1968 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1190.68335233 Eh
Zero-point correction 0.390646 Eh
Thermal correction to Energy 0.414583 Eh
Thermal correction to Enthalpy 0.415527 Eh
Thermal correction to Gibbs Free Energy 0.335523 Eh
Sum of electronic and zero-point Energies -1190.292706 Eh
Sum of electronic and thermal Energies -1190.268769 Eh
Sum of electronic and thermal Enthalpies -1190.267825 Eh
Sum of electronic and thermal Free Energies -1190.347830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 4.1599 0.0004 4.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1471 -164.2052 -169.1021 -0.0014 3.6236 -0.0031

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