GENERAL INFO

Title: 000100071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82276
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: -692.858016090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3402 2.2129 2.5658 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0745 -88.6016 -94.2158 -9.1937 -3.8616 -2.6372

JOB |

Energies

Energy Value Units
SCF Done: -692.857998718 Eh
Zero-point correction 0.276460 Eh
Thermal correction to Energy 0.292524 Eh
Thermal correction to Enthalpy 0.293468 Eh
Thermal correction to Gibbs Free Energy 0.231657 Eh
Sum of electronic and zero-point Energies -692.581539 Eh
Sum of electronic and thermal Energies -692.565475 Eh
Sum of electronic and thermal Enthalpies -692.564530 Eh
Sum of electronic and thermal Free Energies -692.626342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2708 -2.5053 2.4084 5.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1211 -89.6902 -93.7703 -9.6945 3.2163 3.1676

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