GENERAL INFO

Title: 000257984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.062320955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 1.3304 0.0243 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6033 -80.3292 -100.3516 2.5436 -0.0034 -0.3316

JOB |

Energies

Energy Value Units
SCF Done: -653.062325204 Eh
Zero-point correction 0.219410 Eh
Thermal correction to Energy 0.233204 Eh
Thermal correction to Enthalpy 0.234148 Eh
Thermal correction to Gibbs Free Energy 0.175326 Eh
Sum of electronic and zero-point Energies -652.842915 Eh
Sum of electronic and thermal Energies -652.829121 Eh
Sum of electronic and thermal Enthalpies -652.828177 Eh
Sum of electronic and thermal Free Energies -652.887000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6593 -1.3276 0.0331 1.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5687 -80.3020 -100.3513 2.5135 -0.1344 0.0516

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