GENERAL INFO

Title: 000179526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110041
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: -692.818465640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 -3.7013 -1.8597 4.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2549 -80.7852 -92.7032 3.8732 -3.0109 0.7129

JOB |

Energies

Energy Value Units
SCF Done: -692.818469750 Eh
Zero-point correction 0.275955 Eh
Thermal correction to Energy 0.292920 Eh
Thermal correction to Enthalpy 0.293864 Eh
Thermal correction to Gibbs Free Energy 0.230053 Eh
Sum of electronic and zero-point Energies -692.542514 Eh
Sum of electronic and thermal Energies -692.525550 Eh
Sum of electronic and thermal Enthalpies -692.524605 Eh
Sum of electronic and thermal Free Energies -692.588417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 3.8188 1.4754 4.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7885 -81.4447 -93.2908 -3.8252 3.5692 -1.1526

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