GENERAL INFO

Title: 000107264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85251
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: -539.193281357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 1.0571 -0.2764 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8728 -69.7328 -75.7791 -5.0717 0.4103 1.2527

JOB |

Energies

Energy Value Units
SCF Done: -539.193270389 Eh
Zero-point correction 0.216631 Eh
Thermal correction to Energy 0.229426 Eh
Thermal correction to Enthalpy 0.230370 Eh
Thermal correction to Gibbs Free Energy 0.177038 Eh
Sum of electronic and zero-point Energies -538.976640 Eh
Sum of electronic and thermal Energies -538.963844 Eh
Sum of electronic and thermal Enthalpies -538.962900 Eh
Sum of electronic and thermal Free Energies -539.016232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 1.0478 0.2431 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2145 -69.9419 -75.7879 4.7363 -0.0224 -1.4455

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