GENERAL INFO

Title: 000184626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -692.846030394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7169 -0.8482 0.5729 2.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6068 -86.0103 -88.8486 -1.2049 10.1871 2.4037

JOB |

Energies

Energy Value Units
SCF Done: -692.845968162 Eh
Zero-point correction 0.275074 Eh
Thermal correction to Energy 0.291087 Eh
Thermal correction to Enthalpy 0.292031 Eh
Thermal correction to Gibbs Free Energy 0.231467 Eh
Sum of electronic and zero-point Energies -692.570894 Eh
Sum of electronic and thermal Energies -692.554881 Eh
Sum of electronic and thermal Enthalpies -692.553937 Eh
Sum of electronic and thermal Free Energies -692.614501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5922 -1.1890 0.5442 2.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2149 -86.0851 -90.3252 3.4204 11.0881 0.3988

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