GENERAL INFO

Title: 000139164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71484
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: -690.217267587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2062 0.5566 -0.1087 0.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4140 -68.2521 -94.8953 9.6237 -1.4169 -4.7950

JOB |

Energies

Energy Value Units
SCF Done: -690.217265877 Eh
Zero-point correction 0.216860 Eh
Thermal correction to Energy 0.230681 Eh
Thermal correction to Enthalpy 0.231625 Eh
Thermal correction to Gibbs Free Energy 0.175826 Eh
Sum of electronic and zero-point Energies -690.000406 Eh
Sum of electronic and thermal Energies -689.986585 Eh
Sum of electronic and thermal Enthalpies -689.985640 Eh
Sum of electronic and thermal Free Energies -690.041440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0622 0.6001 0.0087 0.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3477 -65.5390 -95.7244 2.1045 0.0121 -0.0075

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