GENERAL INFO

Title: 000180039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109761
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: -539.144409102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2996 0.4952 0.7649 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9589 -83.0761 -68.0687 11.5502 -5.2684 3.2627

JOB |

Energies

Energy Value Units
SCF Done: -539.144332275 Eh
Zero-point correction 0.212678 Eh
Thermal correction to Energy 0.226910 Eh
Thermal correction to Enthalpy 0.227854 Eh
Thermal correction to Gibbs Free Energy 0.169613 Eh
Sum of electronic and zero-point Energies -538.931655 Eh
Sum of electronic and thermal Energies -538.917422 Eh
Sum of electronic and thermal Enthalpies -538.916478 Eh
Sum of electronic and thermal Free Energies -538.974719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 -0.3107 0.8284 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0035 -85.5507 -67.7278 11.6374 4.2433 -2.3203

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