GENERAL INFO

Title: 000001256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.190595978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9022 1.4225 0.2056 2.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9730 -72.5624 -72.3661 -6.5442 1.0139 1.9140

JOB |

Energies

Energy Value Units
SCF Done: -539.190550317 Eh
Zero-point correction 0.216966 Eh
Thermal correction to Energy 0.229295 Eh
Thermal correction to Enthalpy 0.230239 Eh
Thermal correction to Gibbs Free Energy 0.177702 Eh
Sum of electronic and zero-point Energies -538.973584 Eh
Sum of electronic and thermal Energies -538.961255 Eh
Sum of electronic and thermal Enthalpies -538.960311 Eh
Sum of electronic and thermal Free Energies -539.012849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8625 -1.4883 -0.0349 2.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8198 -72.3942 -72.8505 6.4874 -1.8826 1.6489

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