GENERAL INFO

Title: 000143532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77880
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: -695.712096298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 0.0090 -0.0561 0.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8951 -119.9674 -96.1940 0.4513 0.0741 -1.1340

JOB |

Energies

Energy Value Units
SCF Done: -695.712135117 Eh
Zero-point correction 0.305112 Eh
Thermal correction to Energy 0.318292 Eh
Thermal correction to Enthalpy 0.319236 Eh
Thermal correction to Gibbs Free Energy 0.266904 Eh
Sum of electronic and zero-point Energies -695.407023 Eh
Sum of electronic and thermal Energies -695.393843 Eh
Sum of electronic and thermal Enthalpies -695.392899 Eh
Sum of electronic and thermal Free Energies -695.445232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 0.0033 0.0568 0.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8883 -120.0188 -96.1516 -0.0115 0.0523 -0.4936

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