GENERAL INFO

Title: 000286880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18
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: -695.765310960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8512 0.0001 0.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8967 -110.4532 -96.0037 0.0000 -0.0690 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -695.765309052 Eh
Zero-point correction 0.305700 Eh
Thermal correction to Energy 0.319249 Eh
Thermal correction to Enthalpy 0.320193 Eh
Thermal correction to Gibbs Free Energy 0.266415 Eh
Sum of electronic and zero-point Energies -695.459609 Eh
Sum of electronic and thermal Energies -695.446060 Eh
Sum of electronic and thermal Enthalpies -695.445116 Eh
Sum of electronic and thermal Free Energies -695.498894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8512 0.0002 0.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8957 -110.5941 -96.0047 0.0000 0.0973 -0.0028

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