GENERAL INFO

Title: 000019137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13064
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: -690.469525186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5901 1.2058 -0.0256 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7254 -96.3488 -79.7614 15.5242 -0.1204 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -690.469525325 Eh
Zero-point correction 0.229431 Eh
Thermal correction to Energy 0.243051 Eh
Thermal correction to Enthalpy 0.243995 Eh
Thermal correction to Gibbs Free Energy 0.186033 Eh
Sum of electronic and zero-point Energies -690.240095 Eh
Sum of electronic and thermal Energies -690.226474 Eh
Sum of electronic and thermal Enthalpies -690.225530 Eh
Sum of electronic and thermal Free Energies -690.283492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 1.1929 0.0265 1.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9047 -96.2829 -79.7615 -15.7057 -0.1260 0.1408

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