GENERAL INFO

Title: 000133353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68400
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: -692.850787348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0269 0.2018 2.3100 6.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9104 -101.0412 -88.2993 3.1898 7.3698 3.0797

JOB |

Energies

Energy Value Units
SCF Done: -692.850709653 Eh
Zero-point correction 0.275444 Eh
Thermal correction to Energy 0.291521 Eh
Thermal correction to Enthalpy 0.292465 Eh
Thermal correction to Gibbs Free Energy 0.228798 Eh
Sum of electronic and zero-point Energies -692.575265 Eh
Sum of electronic and thermal Energies -692.559189 Eh
Sum of electronic and thermal Enthalpies -692.558245 Eh
Sum of electronic and thermal Free Energies -692.621912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0833 0.5321 2.1008 6.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2029 -99.6858 -89.2387 4.2110 6.3916 5.0874

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