GENERAL INFO

Title: 000081359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.469248824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7947 0.4434 2.2939 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0637 -97.6403 -84.1319 -7.9281 -9.5859 -0.7909

JOB |

Energies

Energy Value Units
SCF Done: -690.469260918 Eh
Zero-point correction 0.231374 Eh
Thermal correction to Energy 0.246867 Eh
Thermal correction to Enthalpy 0.247811 Eh
Thermal correction to Gibbs Free Energy 0.182963 Eh
Sum of electronic and zero-point Energies -690.237886 Eh
Sum of electronic and thermal Energies -690.222394 Eh
Sum of electronic and thermal Enthalpies -690.221450 Eh
Sum of electronic and thermal Free Energies -690.286298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8891 -1.4093 1.8203 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4613 -95.3158 -85.4049 -11.1980 5.1715 -5.5799

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