GENERAL INFO

Title: 000203279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120840
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: -692.830370603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8872 -0.7650 -0.0831 1.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2316 -91.9798 -98.6911 5.0393 1.7753 -12.0015

JOB |

Energies

Energy Value Units
SCF Done: -692.830362467 Eh
Zero-point correction 0.277306 Eh
Thermal correction to Energy 0.293532 Eh
Thermal correction to Enthalpy 0.294476 Eh
Thermal correction to Gibbs Free Energy 0.233454 Eh
Sum of electronic and zero-point Energies -692.553056 Eh
Sum of electronic and thermal Energies -692.536830 Eh
Sum of electronic and thermal Enthalpies -692.535886 Eh
Sum of electronic and thermal Free Energies -692.596908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9099 -0.7351 0.1063 1.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2914 -91.5226 -99.2812 -4.5464 1.6528 11.8051

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