GENERAL INFO

Title: 000285650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.212483894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -3.8272 3.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7929 -83.4791 -72.7481 -5.2600 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -539.212560667 Eh
Zero-point correction 0.220893 Eh
Thermal correction to Energy 0.231441 Eh
Thermal correction to Enthalpy 0.232385 Eh
Thermal correction to Gibbs Free Energy 0.184902 Eh
Sum of electronic and zero-point Energies -538.991667 Eh
Sum of electronic and thermal Energies -538.981120 Eh
Sum of electronic and thermal Enthalpies -538.980176 Eh
Sum of electronic and thermal Free Energies -539.027659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 3.8271 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4715 -84.7992 -72.7025 1.1187 0.0000 -0.0002

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