GENERAL INFO

Title: 000277114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.185381686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -1.5803 -0.0099 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1773 -93.3769 -103.2139 -0.0010 5.8043 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -769.185385965 Eh
Zero-point correction 0.299752 Eh
Thermal correction to Energy 0.319320 Eh
Thermal correction to Enthalpy 0.320264 Eh
Thermal correction to Gibbs Free Energy 0.247706 Eh
Sum of electronic and zero-point Energies -768.885634 Eh
Sum of electronic and thermal Energies -768.866066 Eh
Sum of electronic and thermal Enthalpies -768.865122 Eh
Sum of electronic and thermal Free Energies -768.937680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 1.5802 -0.0100 1.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9154 -93.2365 -103.4752 -0.0022 -5.1278 -0.0078

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