GENERAL INFO

Title: 000229362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O
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: -772.089130476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1926 -0.8225 -2.4185 2.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0852 -107.2564 -113.8900 0.6079 -3.7033 4.6709

JOB |

Energies

Energy Value Units
SCF Done: -772.089153316 Eh
Zero-point correction 0.326034 Eh
Thermal correction to Energy 0.344289 Eh
Thermal correction to Enthalpy 0.345233 Eh
Thermal correction to Gibbs Free Energy 0.276332 Eh
Sum of electronic and zero-point Energies -771.763119 Eh
Sum of electronic and thermal Energies -771.744864 Eh
Sum of electronic and thermal Enthalpies -771.743920 Eh
Sum of electronic and thermal Free Energies -771.812821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 -0.6358 -2.4817 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7235 -108.0359 -112.7940 1.3702 -3.8015 4.7907

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