GENERAL INFO

Title: 000021902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.415156740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 1.0296 0.0212 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6239 -66.9341 -67.2405 8.7478 -4.1319 1.4472

JOB |

Energies

Energy Value Units
SCF Done: -539.415155050 Eh
Zero-point correction 0.232324 Eh
Thermal correction to Energy 0.245189 Eh
Thermal correction to Enthalpy 0.246133 Eh
Thermal correction to Gibbs Free Energy 0.192290 Eh
Sum of electronic and zero-point Energies -539.182831 Eh
Sum of electronic and thermal Energies -539.169966 Eh
Sum of electronic and thermal Enthalpies -539.169022 Eh
Sum of electronic and thermal Free Energies -539.222865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 -1.0709 0.0185 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1691 -67.4459 -67.1804 8.9681 4.0989 -1.4373

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