GENERAL INFO

Title: 000213086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.684439209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9516 -0.0054 0.5975 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0162 -93.1268 -84.8550 0.0425 -7.3485 -0.1075

JOB |

Energies

Energy Value Units
SCF Done: -617.684437067 Eh
Zero-point correction 0.274137 Eh
Thermal correction to Energy 0.287535 Eh
Thermal correction to Enthalpy 0.288479 Eh
Thermal correction to Gibbs Free Energy 0.233375 Eh
Sum of electronic and zero-point Energies -617.410300 Eh
Sum of electronic and thermal Energies -617.396902 Eh
Sum of electronic and thermal Enthalpies -617.395958 Eh
Sum of electronic and thermal Free Energies -617.451062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9524 0.0030 0.5938 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3995 -93.1278 -84.8695 0.0088 7.1900 0.0616

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