GENERAL INFO

Title: 000281961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.021234569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 1.8523 0.4831 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7977 -88.9388 -99.3828 -1.6724 -7.1209 2.5027

JOB |

Energies

Energy Value Units
SCF Done: -768.021194012 Eh
Zero-point correction 0.282921 Eh
Thermal correction to Energy 0.299470 Eh
Thermal correction to Enthalpy 0.300414 Eh
Thermal correction to Gibbs Free Energy 0.236177 Eh
Sum of electronic and zero-point Energies -767.738273 Eh
Sum of electronic and thermal Energies -767.721724 Eh
Sum of electronic and thermal Enthalpies -767.720780 Eh
Sum of electronic and thermal Free Energies -767.785017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 1.8116 -0.5704 2.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7649 -88.3098 -100.4653 1.6727 -6.1344 -2.7343

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