GENERAL INFO

Title: 000082654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 2
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: -690.231469371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 -0.6523 -1.5446 1.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2502 -86.3304 -98.8074 -2.9777 -4.7800 4.1404

JOB |

Energies

Energy Value Units
SCF Done: -690.231448965 Eh
Zero-point correction 0.217582 Eh
Thermal correction to Energy 0.231599 Eh
Thermal correction to Enthalpy 0.232543 Eh
Thermal correction to Gibbs Free Energy 0.174696 Eh
Sum of electronic and zero-point Energies -690.013867 Eh
Sum of electronic and thermal Energies -689.999850 Eh
Sum of electronic and thermal Enthalpies -689.998906 Eh
Sum of electronic and thermal Free Energies -690.056753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 1.4100 -0.9194 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8191 -85.9214 -98.5023 -5.5409 2.9480 3.8955

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