GENERAL INFO

Title: 000281946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.459964301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3497 0.0014 2.8964 6.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2253 -96.2715 -83.2699 0.0013 5.7188 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -690.459864698 Eh
Zero-point correction 0.234604 Eh
Thermal correction to Energy 0.247566 Eh
Thermal correction to Enthalpy 0.248510 Eh
Thermal correction to Gibbs Free Energy 0.196035 Eh
Sum of electronic and zero-point Energies -690.225260 Eh
Sum of electronic and thermal Energies -690.212299 Eh
Sum of electronic and thermal Enthalpies -690.211354 Eh
Sum of electronic and thermal Free Energies -690.263829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5392 -0.0002 2.5152 6.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2947 -96.2725 -82.8089 -0.0001 -5.0605 0.0002

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