GENERAL INFO

Title: 000295955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186627
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: -539.179836996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 2.1839 -0.0809 2.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2488 -70.8235 -72.3630 -7.7870 -2.5344 -7.3973

JOB |

Energies

Energy Value Units
SCF Done: -539.179851302 Eh
Zero-point correction 0.217166 Eh
Thermal correction to Energy 0.229749 Eh
Thermal correction to Enthalpy 0.230693 Eh
Thermal correction to Gibbs Free Energy 0.176471 Eh
Sum of electronic and zero-point Energies -538.962685 Eh
Sum of electronic and thermal Energies -538.950102 Eh
Sum of electronic and thermal Enthalpies -538.949158 Eh
Sum of electronic and thermal Free Energies -539.003380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 -1.3657 1.6498 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8724 -65.0518 -75.6170 -1.5696 8.0871 -3.0658

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