GENERAL INFO

Title: 000281292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H22O
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: -1191.90675089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 1.2103 0.9880 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4886 -161.3597 -169.3148 0.7123 0.1344 -3.0700

JOB |

Energies

Energy Value Units
SCF Done: -1191.90670108 Eh
Zero-point correction 0.414026 Eh
Thermal correction to Energy 0.438040 Eh
Thermal correction to Enthalpy 0.438984 Eh
Thermal correction to Gibbs Free Energy 0.358653 Eh
Sum of electronic and zero-point Energies -1191.492675 Eh
Sum of electronic and thermal Energies -1191.468661 Eh
Sum of electronic and thermal Enthalpies -1191.467717 Eh
Sum of electronic and thermal Free Energies -1191.548048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3504 -1.2913 -0.8812 1.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4970 -161.9193 -168.7122 -0.7397 -0.0975 -3.6761

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