GENERAL INFO

Title: 000196984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16
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: -694.594531629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9474 0.2278 0.1075 0.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5422 -94.2454 -111.8333 0.7186 1.2687 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -694.594531856 Eh
Zero-point correction 0.281542 Eh
Thermal correction to Energy 0.295441 Eh
Thermal correction to Enthalpy 0.296385 Eh
Thermal correction to Gibbs Free Energy 0.241323 Eh
Sum of electronic and zero-point Energies -694.312989 Eh
Sum of electronic and thermal Energies -694.299091 Eh
Sum of electronic and thermal Enthalpies -694.298146 Eh
Sum of electronic and thermal Free Energies -694.353209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 0.2278 -0.1125 0.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7996 -94.2483 -111.8115 -0.6979 1.3859 0.5392

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