GENERAL INFO

Title: 000145456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79327
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: -694.437697628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6548 -99.5290 -110.7006 0.0000 -2.4462 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -694.437701125 Eh
Zero-point correction 0.277070 Eh
Thermal correction to Energy 0.291420 Eh
Thermal correction to Enthalpy 0.292365 Eh
Thermal correction to Gibbs Free Energy 0.237366 Eh
Sum of electronic and zero-point Energies -694.160631 Eh
Sum of electronic and thermal Energies -694.146281 Eh
Sum of electronic and thermal Enthalpies -694.145336 Eh
Sum of electronic and thermal Free Energies -694.200335 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
-94.6817 -99.5288 -110.6738 0.0000 2.5323 0.0000

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