GENERAL INFO

Title: 000228909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141977
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: -695.768721934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8449 0.0001 0.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1794 -108.7414 -96.5191 -0.0006 0.1297 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -695.768733724 Eh
Zero-point correction 0.303739 Eh
Thermal correction to Energy 0.318006 Eh
Thermal correction to Enthalpy 0.318950 Eh
Thermal correction to Gibbs Free Energy 0.263674 Eh
Sum of electronic and zero-point Energies -695.464995 Eh
Sum of electronic and thermal Energies -695.450728 Eh
Sum of electronic and thermal Enthalpies -695.449784 Eh
Sum of electronic and thermal Free Energies -695.505060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8450 0.0000 0.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1711 -108.9056 -96.5280 0.0000 0.2758 -0.0001

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