GENERAL INFO

Title: 000297203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189142
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: -539.178020854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 0.6495 0.4018 2.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2812 -72.0990 -78.1397 0.3505 -0.6714 -10.2710

JOB |

Energies

Energy Value Units
SCF Done: -539.177977825 Eh
Zero-point correction 0.214866 Eh
Thermal correction to Energy 0.227963 Eh
Thermal correction to Enthalpy 0.228907 Eh
Thermal correction to Gibbs Free Energy 0.174364 Eh
Sum of electronic and zero-point Energies -538.963112 Eh
Sum of electronic and thermal Energies -538.950015 Eh
Sum of electronic and thermal Enthalpies -538.949071 Eh
Sum of electronic and thermal Free Energies -539.003614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8722 -0.7978 -0.2252 2.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1121 -72.7634 -77.1079 -2.8703 1.1857 9.7494

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