GENERAL INFO

Title: 000079020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -614.352630434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2803 1.3393 -2.5573 6.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8273 -71.6881 -80.9851 8.9169 -5.3414 -0.1083

JOB |

Energies

Energy Value Units
SCF Done: -614.352635766 Eh
Zero-point correction 0.220989 Eh
Thermal correction to Energy 0.234848 Eh
Thermal correction to Enthalpy 0.235792 Eh
Thermal correction to Gibbs Free Energy 0.178812 Eh
Sum of electronic and zero-point Energies -614.131646 Eh
Sum of electronic and thermal Energies -614.117788 Eh
Sum of electronic and thermal Enthalpies -614.116844 Eh
Sum of electronic and thermal Free Energies -614.173824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2120 1.4807 -2.6190 6.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4741 -72.3755 -81.1311 9.5381 -5.9330 0.0572

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