GENERAL INFO

Title: 000249198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.113638461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 -1.5719 0.7954 2.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1748 -75.4402 -71.0593 8.8883 -5.0936 2.6081

JOB |

Energies

Energy Value Units
SCF Done: -539.113613588 Eh
Zero-point correction 0.213635 Eh
Thermal correction to Energy 0.228060 Eh
Thermal correction to Enthalpy 0.229005 Eh
Thermal correction to Gibbs Free Energy 0.167458 Eh
Sum of electronic and zero-point Energies -538.899978 Eh
Sum of electronic and thermal Energies -538.885553 Eh
Sum of electronic and thermal Enthalpies -538.884609 Eh
Sum of electronic and thermal Free Energies -538.946155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0326 1.6090 0.4635 2.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2662 -75.7722 -70.1387 10.8606 3.0475 -1.3189

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