GENERAL INFO

Title: 000068084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40683
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: -617.286445018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3339 0.2704 -0.0033 0.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9542 -82.4873 -100.9401 -1.4123 0.0300 -0.3802

JOB |

Energies

Energy Value Units
SCF Done: -617.286426675 Eh
Zero-point correction 0.245853 Eh
Thermal correction to Energy 0.258928 Eh
Thermal correction to Enthalpy 0.259872 Eh
Thermal correction to Gibbs Free Energy 0.206592 Eh
Sum of electronic and zero-point Energies -617.040574 Eh
Sum of electronic and thermal Energies -617.027499 Eh
Sum of electronic and thermal Enthalpies -617.026555 Eh
Sum of electronic and thermal Free Energies -617.079835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 -0.2769 0.0024 0.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9105 -82.5495 -100.9482 -1.3375 -0.0022 -0.0010

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