GENERAL INFO

Title: 000274157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.402369312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 1.5020 0.8792 1.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7091 -68.6920 -67.5325 -5.4082 3.2392 1.2793

JOB |

Energies

Energy Value Units
SCF Done: -539.402376502 Eh
Zero-point correction 0.232501 Eh
Thermal correction to Energy 0.244755 Eh
Thermal correction to Enthalpy 0.245699 Eh
Thermal correction to Gibbs Free Energy 0.194831 Eh
Sum of electronic and zero-point Energies -539.169875 Eh
Sum of electronic and thermal Energies -539.157622 Eh
Sum of electronic and thermal Enthalpies -539.156678 Eh
Sum of electronic and thermal Free Energies -539.207546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 1.4830 0.8871 1.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6380 -68.7180 -67.7311 -5.5093 3.0157 1.3534

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