GENERAL INFO

Title: 000244688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149038
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: -728.275427635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 4.5998 0.4839 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0243 -95.8530 -105.9273 12.6120 1.3939 0.7158

JOB |

Energies

Energy Value Units
SCF Done: -728.275429157 Eh
Zero-point correction 0.223957 Eh
Thermal correction to Energy 0.238517 Eh
Thermal correction to Enthalpy 0.239461 Eh
Thermal correction to Gibbs Free Energy 0.179706 Eh
Sum of electronic and zero-point Energies -728.051472 Eh
Sum of electronic and thermal Energies -728.036912 Eh
Sum of electronic and thermal Enthalpies -728.035968 Eh
Sum of electronic and thermal Free Energies -728.095723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6395 4.6231 0.0078 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0350 -95.7341 -105.9657 -12.5238 0.0059 0.1290

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