GENERAL INFO

Title: 000232586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.452393018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4733 -4.1122 2.7917 6.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7565 -74.5440 -80.1691 -7.8463 6.7721 2.3853

JOB |

Energies

Energy Value Units
SCF Done: -651.452414159 Eh
Zero-point correction 0.219854 Eh
Thermal correction to Energy 0.233976 Eh
Thermal correction to Enthalpy 0.234921 Eh
Thermal correction to Gibbs Free Energy 0.178139 Eh
Sum of electronic and zero-point Energies -651.232560 Eh
Sum of electronic and thermal Energies -651.218438 Eh
Sum of electronic and thermal Enthalpies -651.217493 Eh
Sum of electronic and thermal Free Energies -651.274275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4481 -1.7224 4.6867 6.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7661 -74.1147 -81.6384 -2.4102 10.5816 -1.7824

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