GENERAL INFO

Title: 000231106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O2
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: -1035.11714528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1347 4.6335 -0.0021 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0127 -145.2056 -135.7372 -12.7612 0.0018 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1035.11711123 Eh
Zero-point correction 0.315921 Eh
Thermal correction to Energy 0.334952 Eh
Thermal correction to Enthalpy 0.335896 Eh
Thermal correction to Gibbs Free Energy 0.267052 Eh
Sum of electronic and zero-point Energies -1034.801190 Eh
Sum of electronic and thermal Energies -1034.782159 Eh
Sum of electronic and thermal Enthalpies -1034.781215 Eh
Sum of electronic and thermal Free Energies -1034.850059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7476 3.4622 -0.0021 5.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6890 -134.9472 -135.7372 -11.2768 0.0074 0.0137

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