GENERAL INFO

Title: 000074899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41772
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: -539.188348868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.9796 0.0000 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7989 -70.8737 -75.3766 -0.0010 1.0900 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -539.188334752 Eh
Zero-point correction 0.217177 Eh
Thermal correction to Energy 0.229798 Eh
Thermal correction to Enthalpy 0.230743 Eh
Thermal correction to Gibbs Free Energy 0.177801 Eh
Sum of electronic and zero-point Energies -538.971157 Eh
Sum of electronic and thermal Energies -538.958536 Eh
Sum of electronic and thermal Enthalpies -538.957592 Eh
Sum of electronic and thermal Free Energies -539.010534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9796 0.0001 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7508 -70.6856 -75.4250 0.0000 0.0652 0.0000

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