GENERAL INFO

Title: 000247060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.317468017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 -1.1538 0.1438 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6847 -92.7635 -102.3803 7.2450 -1.1546 -1.3355

JOB |

Energies

Energy Value Units
SCF Done: -728.317440166 Eh
Zero-point correction 0.224727 Eh
Thermal correction to Energy 0.238735 Eh
Thermal correction to Enthalpy 0.239679 Eh
Thermal correction to Gibbs Free Energy 0.182936 Eh
Sum of electronic and zero-point Energies -728.092714 Eh
Sum of electronic and thermal Energies -728.078705 Eh
Sum of electronic and thermal Enthalpies -728.077761 Eh
Sum of electronic and thermal Free Energies -728.134504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 1.1726 0.0025 1.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5333 -91.6000 -102.5637 -7.8090 -0.0283 -0.0103

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