GENERAL INFO

Title: 000069746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.662537159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1125 1.3272 -1.4711 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2164 -74.8479 -98.6212 4.3413 6.5864 2.6370

JOB |

Energies

Energy Value Units
SCF Done: -691.662541833 Eh
Zero-point correction 0.252226 Eh
Thermal correction to Energy 0.267546 Eh
Thermal correction to Enthalpy 0.268490 Eh
Thermal correction to Gibbs Free Energy 0.210326 Eh
Sum of electronic and zero-point Energies -691.410316 Eh
Sum of electronic and thermal Energies -691.394996 Eh
Sum of electronic and thermal Enthalpies -691.394052 Eh
Sum of electronic and thermal Free Energies -691.452215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1212 1.3037 -1.4913 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1983 -74.5944 -98.6331 4.3783 6.5137 2.1429

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