GENERAL INFO

Title: 000007381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4469
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: -539.205346198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 2.7308 -0.0008 2.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7112 -69.6549 -76.4150 8.5540 -0.0023 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -539.205345579 Eh
Zero-point correction 0.216101 Eh
Thermal correction to Energy 0.228672 Eh
Thermal correction to Enthalpy 0.229617 Eh
Thermal correction to Gibbs Free Energy 0.178477 Eh
Sum of electronic and zero-point Energies -538.989244 Eh
Sum of electronic and thermal Energies -538.976673 Eh
Sum of electronic and thermal Enthalpies -538.975729 Eh
Sum of electronic and thermal Free Energies -539.026869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3962 -2.7303 0.0000 2.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6392 -69.6219 -76.4150 8.7185 0.0000 -0.0002

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