GENERAL INFO

Title: 000278971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175726
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: -769.196376803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 0.5797 0.1858 0.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4534 -89.4294 -99.9598 4.9024 9.4306 -4.5060

JOB |

Energies

Energy Value Units
SCF Done: -769.196333027 Eh
Zero-point correction 0.300645 Eh
Thermal correction to Energy 0.320504 Eh
Thermal correction to Enthalpy 0.321448 Eh
Thermal correction to Gibbs Free Energy 0.249320 Eh
Sum of electronic and zero-point Energies -768.895688 Eh
Sum of electronic and thermal Energies -768.875829 Eh
Sum of electronic and thermal Enthalpies -768.874885 Eh
Sum of electronic and thermal Free Energies -768.947013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 0.6663 0.1193 0.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0374 -85.8236 -101.9491 5.4622 8.4216 -2.7670

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