GENERAL INFO

Title: 000081911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52626
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: -614.306019786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3220 -3.4475 1.3233 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1715 -69.6420 -80.3621 -4.8339 -8.5732 1.7918

JOB |

Energies

Energy Value Units
SCF Done: -614.306041509 Eh
Zero-point correction 0.220770 Eh
Thermal correction to Energy 0.234948 Eh
Thermal correction to Enthalpy 0.235892 Eh
Thermal correction to Gibbs Free Energy 0.178975 Eh
Sum of electronic and zero-point Energies -614.085272 Eh
Sum of electronic and thermal Energies -614.071094 Eh
Sum of electronic and thermal Enthalpies -614.070150 Eh
Sum of electronic and thermal Free Energies -614.127067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2437 -3.5372 1.2180 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7396 -69.7565 -81.2356 -4.7246 -8.3690 1.5151

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