GENERAL INFO

Title: 000155387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -577.454026307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5726 -0.0020 -0.0043 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2100 -75.5710 -75.5784 -0.0049 0.0016 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -577.454131845 Eh
Zero-point correction 0.240237 Eh
Thermal correction to Energy 0.251919 Eh
Thermal correction to Enthalpy 0.252863 Eh
Thermal correction to Gibbs Free Energy 0.204317 Eh
Sum of electronic and zero-point Energies -577.213895 Eh
Sum of electronic and thermal Energies -577.202213 Eh
Sum of electronic and thermal Enthalpies -577.201269 Eh
Sum of electronic and thermal Free Energies -577.249815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5726 0.0051 0.0010 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8138 -75.5784 -75.5695 0.0003 -0.0060 -0.0005

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