GENERAL INFO

Title: 000184625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112543
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: -692.836012401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8501 0.2267 -0.7562 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2155 -82.1481 -94.2792 -2.8591 8.0218 -0.1764

JOB |

Energies

Energy Value Units
SCF Done: -692.835961156 Eh
Zero-point correction 0.273800 Eh
Thermal correction to Energy 0.290140 Eh
Thermal correction to Enthalpy 0.291084 Eh
Thermal correction to Gibbs Free Energy 0.230133 Eh
Sum of electronic and zero-point Energies -692.562161 Eh
Sum of electronic and thermal Energies -692.545821 Eh
Sum of electronic and thermal Enthalpies -692.544877 Eh
Sum of electronic and thermal Free Energies -692.605828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8368 -0.3247 0.7707 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6726 -82.1515 -94.0035 3.3963 -7.5669 0.8300

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