GENERAL INFO

Title: 000250106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157885
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: -617.689298930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6051 1.8013 1.8640 3.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3609 -87.8633 -88.3014 -3.8708 -5.3288 -3.7175

JOB |

Energies

Energy Value Units
SCF Done: -617.689220255 Eh
Zero-point correction 0.273058 Eh
Thermal correction to Energy 0.288454 Eh
Thermal correction to Enthalpy 0.289398 Eh
Thermal correction to Gibbs Free Energy 0.228264 Eh
Sum of electronic and zero-point Energies -617.416163 Eh
Sum of electronic and thermal Energies -617.400766 Eh
Sum of electronic and thermal Enthalpies -617.399822 Eh
Sum of electronic and thermal Free Energies -617.460957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0302 1.7202 1.1659 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3483 -87.0126 -86.0776 -6.4592 -4.6862 -2.0941

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