GENERAL INFO

Title: 000232966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.729770261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7694 -1.6013 -0.1462 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6791 -95.5924 -129.6319 -9.1749 -1.0939 2.6958

JOB |

Energies

Energy Value Units
SCF Done: -881.729756403 Eh
Zero-point correction 0.272080 Eh
Thermal correction to Energy 0.287888 Eh
Thermal correction to Enthalpy 0.288832 Eh
Thermal correction to Gibbs Free Energy 0.229767 Eh
Sum of electronic and zero-point Energies -881.457677 Eh
Sum of electronic and thermal Energies -881.441868 Eh
Sum of electronic and thermal Enthalpies -881.440924 Eh
Sum of electronic and thermal Free Energies -881.499989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7799 1.5967 0.0053 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8957 -95.5703 -129.8518 9.1401 0.0077 -0.0013

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