GENERAL INFO

Title: 000221526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.610953445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1881 -1.6001 -0.0021 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2444 -78.6561 -88.6902 8.5795 0.0111 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -580.610961770 Eh
Zero-point correction 0.277929 Eh
Thermal correction to Energy 0.291132 Eh
Thermal correction to Enthalpy 0.292076 Eh
Thermal correction to Gibbs Free Energy 0.237621 Eh
Sum of electronic and zero-point Energies -580.333033 Eh
Sum of electronic and thermal Energies -580.319830 Eh
Sum of electronic and thermal Enthalpies -580.318885 Eh
Sum of electronic and thermal Free Energies -580.373341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 -1.6031 0.0008 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9613 -79.1263 -88.6902 8.6621 -0.0045 -0.0035

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