GENERAL INFO

Title: 000105087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86885
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: -692.845799205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0861 1.6565 -0.9139 2.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6885 -92.6981 -90.3632 2.8722 5.4696 0.1332

JOB |

Energies

Energy Value Units
SCF Done: -692.845771673 Eh
Zero-point correction 0.275502 Eh
Thermal correction to Energy 0.291287 Eh
Thermal correction to Enthalpy 0.292231 Eh
Thermal correction to Gibbs Free Energy 0.230089 Eh
Sum of electronic and zero-point Energies -692.570269 Eh
Sum of electronic and thermal Energies -692.554485 Eh
Sum of electronic and thermal Enthalpies -692.553540 Eh
Sum of electronic and thermal Free Energies -692.615683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 -1.6710 -0.8490 2.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7511 -92.6211 -90.3903 2.6686 -5.5312 -0.1212

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