GENERAL INFO

Title: 000086840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58292
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: -539.178589073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4217 -0.2461 -0.2433 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9575 -67.9410 -72.4843 6.9745 1.7079 -0.1106

JOB |

Energies

Energy Value Units
SCF Done: -539.178585075 Eh
Zero-point correction 0.217699 Eh
Thermal correction to Energy 0.229146 Eh
Thermal correction to Enthalpy 0.230091 Eh
Thermal correction to Gibbs Free Energy 0.181002 Eh
Sum of electronic and zero-point Energies -538.960886 Eh
Sum of electronic and thermal Energies -538.949439 Eh
Sum of electronic and thermal Enthalpies -538.948494 Eh
Sum of electronic and thermal Free Energies -538.997583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4089 -0.2555 -0.3402 2.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8755 -68.0685 -72.6276 7.0939 2.0601 -0.2318

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