GENERAL INFO

Title: 000032016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.925020877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 -0.0188 0.0599 0.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7678 -100.5055 -106.8444 -1.7621 3.0805 -1.8874

JOB |

Energies

Energy Value Units
SCF Done: -696.925002742 Eh
Zero-point correction 0.321020 Eh
Thermal correction to Energy 0.338191 Eh
Thermal correction to Enthalpy 0.339135 Eh
Thermal correction to Gibbs Free Energy 0.275449 Eh
Sum of electronic and zero-point Energies -696.603982 Eh
Sum of electronic and thermal Energies -696.586812 Eh
Sum of electronic and thermal Enthalpies -696.585868 Eh
Sum of electronic and thermal Free Energies -696.649554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4591 0.0241 -0.0850 0.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9311 -99.9799 -107.3184 1.7534 2.5943 1.7610

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