GENERAL INFO

Title: 000116488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93542
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: -692.802151309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 -1.2535 -0.1238 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3251 -85.9829 -93.3946 -4.8649 -0.3764 0.6214

JOB |

Energies

Energy Value Units
SCF Done: -692.802167793 Eh
Zero-point correction 0.277282 Eh
Thermal correction to Energy 0.293882 Eh
Thermal correction to Enthalpy 0.294826 Eh
Thermal correction to Gibbs Free Energy 0.229769 Eh
Sum of electronic and zero-point Energies -692.524886 Eh
Sum of electronic and thermal Energies -692.508286 Eh
Sum of electronic and thermal Enthalpies -692.507342 Eh
Sum of electronic and thermal Free Energies -692.572399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 1.2569 -0.0004 1.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0675 -85.9540 -93.4449 -4.4747 -0.0003 0.0575

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