GENERAL INFO

Title: 000285882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22
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: -698.163740756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 -0.0173 0.1178 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8402 -97.5022 -114.7615 0.0330 -2.9991 0.1929

JOB |

Energies

Energy Value Units
SCF Done: -698.163735419 Eh
Zero-point correction 0.341725 Eh
Thermal correction to Energy 0.359591 Eh
Thermal correction to Enthalpy 0.360535 Eh
Thermal correction to Gibbs Free Energy 0.291867 Eh
Sum of electronic and zero-point Energies -697.822010 Eh
Sum of electronic and thermal Energies -697.804145 Eh
Sum of electronic and thermal Enthalpies -697.803201 Eh
Sum of electronic and thermal Free Energies -697.871868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0404 -0.0173 0.1181 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7938 -97.5022 -114.8072 0.0316 -2.8644 0.1942

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