GENERAL INFO

Title: 000233428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.198125831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 -1.0905 -0.0280 1.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6283 -92.7403 -97.6149 -1.2665 -1.7166 3.6201

JOB |

Energies

Energy Value Units
SCF Done: -690.198125129 Eh
Zero-point correction 0.217382 Eh
Thermal correction to Energy 0.231141 Eh
Thermal correction to Enthalpy 0.232086 Eh
Thermal correction to Gibbs Free Energy 0.174977 Eh
Sum of electronic and zero-point Energies -689.980743 Eh
Sum of electronic and thermal Energies -689.966984 Eh
Sum of electronic and thermal Enthalpies -689.966040 Eh
Sum of electronic and thermal Free Energies -690.023148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 0.3446 -1.0123 1.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6736 -99.2536 -90.2530 2.0402 1.1412 0.8736

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