GENERAL INFO

Title: 000061942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44634
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: -539.157495614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 3.6216 0.9337 3.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0430 -74.1176 -76.2684 -2.0543 5.5660 1.7495

JOB |

Energies

Energy Value Units
SCF Done: -539.157553293 Eh
Zero-point correction 0.215627 Eh
Thermal correction to Energy 0.228198 Eh
Thermal correction to Enthalpy 0.229142 Eh
Thermal correction to Gibbs Free Energy 0.177262 Eh
Sum of electronic and zero-point Energies -538.941926 Eh
Sum of electronic and thermal Energies -538.929355 Eh
Sum of electronic and thermal Enthalpies -538.928411 Eh
Sum of electronic and thermal Free Energies -538.980291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2415 -3.3766 -1.6038 3.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1943 -75.1584 -75.7811 2.9888 -5.3504 1.4970

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