GENERAL INFO

Title: 000077045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48337
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: -692.792434972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 1.0272 -3.9243 4.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0546 -91.1299 -98.6163 -3.1448 -5.0413 2.0623

JOB |

Energies

Energy Value Units
SCF Done: -692.792362286 Eh
Zero-point correction 0.271523 Eh
Thermal correction to Energy 0.289768 Eh
Thermal correction to Enthalpy 0.290712 Eh
Thermal correction to Gibbs Free Energy 0.223695 Eh
Sum of electronic and zero-point Energies -692.520840 Eh
Sum of electronic and thermal Energies -692.502594 Eh
Sum of electronic and thermal Enthalpies -692.501650 Eh
Sum of electronic and thermal Free Energies -692.568667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 -0.8497 -3.9859 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4058 -90.4242 -99.4288 -4.3906 4.4040 -1.9695

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