GENERAL INFO

Title: 000075481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.437668349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8845 0.8810 2.0727 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1874 -63.9346 -82.1141 -0.0411 -4.2698 -3.1089

JOB |

Energies

Energy Value Units
SCF Done: -651.437700101 Eh
Zero-point correction 0.217294 Eh
Thermal correction to Energy 0.232646 Eh
Thermal correction to Enthalpy 0.233590 Eh
Thermal correction to Gibbs Free Energy 0.172022 Eh
Sum of electronic and zero-point Energies -651.220406 Eh
Sum of electronic and thermal Energies -651.205054 Eh
Sum of electronic and thermal Enthalpies -651.204110 Eh
Sum of electronic and thermal Free Energies -651.265678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7937 1.1848 -2.0457 3.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5603 -64.3341 -82.0438 1.7932 -4.1350 3.7282

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