GENERAL INFO

Title: 000142337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.765514076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2842 -96.6167 -111.9101 0.0000 0.3042 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -695.765514135 Eh
Zero-point correction 0.303754 Eh
Thermal correction to Energy 0.317908 Eh
Thermal correction to Enthalpy 0.318852 Eh
Thermal correction to Gibbs Free Energy 0.262137 Eh
Sum of electronic and zero-point Energies -695.461760 Eh
Sum of electronic and thermal Energies -695.447606 Eh
Sum of electronic and thermal Enthalpies -695.446662 Eh
Sum of electronic and thermal Free Energies -695.503377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2845 -96.6167 -111.9097 0.0000 -0.3077 0.0000

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