GENERAL INFO

Title: 000036559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23750
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: -696.950954093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 -0.5576 0.0948 0.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8157 -102.3529 -106.8556 2.9460 1.1521 0.4902

JOB |

Energies

Energy Value Units
SCF Done: -696.950981463 Eh
Zero-point correction 0.323783 Eh
Thermal correction to Energy 0.339661 Eh
Thermal correction to Enthalpy 0.340605 Eh
Thermal correction to Gibbs Free Energy 0.281570 Eh
Sum of electronic and zero-point Energies -696.627199 Eh
Sum of electronic and thermal Energies -696.611321 Eh
Sum of electronic and thermal Enthalpies -696.610377 Eh
Sum of electronic and thermal Free Energies -696.669411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 0.5575 -0.0989 0.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9609 -102.3004 -106.8571 -2.9351 -1.1185 0.4901

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