GENERAL INFO

Title: 000077245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14
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: -617.262059817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.6264 0.0001 0.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6892 -82.3411 -99.2522 0.0002 0.7867 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -617.262060132 Eh
Zero-point correction 0.245810 Eh
Thermal correction to Energy 0.258427 Eh
Thermal correction to Enthalpy 0.259371 Eh
Thermal correction to Gibbs Free Energy 0.207983 Eh
Sum of electronic and zero-point Energies -617.016250 Eh
Sum of electronic and thermal Energies -617.003633 Eh
Sum of electronic and thermal Enthalpies -617.002689 Eh
Sum of electronic and thermal Free Energies -617.054077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6265 0.0001 0.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6500 -82.5109 -99.2913 0.0000 0.0629 0.0001

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