GENERAL INFO

Title: 000287392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184847
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: -539.210124756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7839 -0.2318 -1.0646 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2842 -85.0617 -68.5357 -7.8167 -0.7697 -4.0120

JOB |

Energies

Energy Value Units
SCF Done: -539.210090131 Eh
Zero-point correction 0.219142 Eh
Thermal correction to Energy 0.230470 Eh
Thermal correction to Enthalpy 0.231415 Eh
Thermal correction to Gibbs Free Energy 0.181821 Eh
Sum of electronic and zero-point Energies -538.990948 Eh
Sum of electronic and thermal Energies -538.979620 Eh
Sum of electronic and thermal Enthalpies -538.978676 Eh
Sum of electronic and thermal Free Energies -539.028269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -0.2557 -0.9513 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1180 -85.7544 -68.0120 -7.3530 -0.5582 -3.4867

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