GENERAL INFO

Title: 000274528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169795
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: -695.767229576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6929 -0.3362 0.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3355 -107.2254 -98.1877 -0.0006 -0.0004 -4.1471

JOB |

Energies

Energy Value Units
SCF Done: -695.767279338 Eh
Zero-point correction 0.303326 Eh
Thermal correction to Energy 0.317492 Eh
Thermal correction to Enthalpy 0.318437 Eh
Thermal correction to Gibbs Free Energy 0.263650 Eh
Sum of electronic and zero-point Energies -695.463953 Eh
Sum of electronic and thermal Energies -695.449787 Eh
Sum of electronic and thermal Enthalpies -695.448843 Eh
Sum of electronic and thermal Free Energies -695.503630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6803 0.3615 0.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3355 -107.0442 -98.5140 0.0000 0.0000 -4.5126

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