GENERAL INFO

Title: 000228017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.528954156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3218 -0.1984 -0.0701 3.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2966 -85.7887 -102.3961 -1.0226 0.3084 1.3250

JOB |

Energies

Energy Value Units
SCF Done: -729.528991818 Eh
Zero-point correction 0.250415 Eh
Thermal correction to Energy 0.264069 Eh
Thermal correction to Enthalpy 0.265013 Eh
Thermal correction to Gibbs Free Energy 0.209891 Eh
Sum of electronic and zero-point Energies -729.278577 Eh
Sum of electronic and thermal Energies -729.264923 Eh
Sum of electronic and thermal Enthalpies -729.263979 Eh
Sum of electronic and thermal Free Energies -729.319101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3276 0.0634 0.0278 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3868 -85.7873 -102.4849 1.5697 -0.2463 0.3287

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