GENERAL INFO

Title: 000296707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22O
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: -1229.96711101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2421 0.0397 0.0859 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6647 -173.8118 -168.0326 -7.1552 0.7045 -11.8714

JOB |

Energies

Energy Value Units
SCF Done: -1229.96700323 Eh
Zero-point correction 0.419423 Eh
Thermal correction to Energy 0.444331 Eh
Thermal correction to Enthalpy 0.445276 Eh
Thermal correction to Gibbs Free Energy 0.362931 Eh
Sum of electronic and zero-point Energies -1229.547581 Eh
Sum of electronic and thermal Energies -1229.522672 Eh
Sum of electronic and thermal Enthalpies -1229.521728 Eh
Sum of electronic and thermal Free Energies -1229.604072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2427 -0.0122 0.0966 2.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6454 -168.7287 -173.1610 -7.0708 0.8224 12.0005

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