GENERAL INFO

Title: 000164856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104118
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: -617.282085476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 -0.2522 0.0389 0.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2338 -82.3677 -101.2355 -0.5471 -1.0710 1.9042

JOB |

Energies

Energy Value Units
SCF Done: -617.282046294 Eh
Zero-point correction 0.246675 Eh
Thermal correction to Energy 0.259384 Eh
Thermal correction to Enthalpy 0.260328 Eh
Thermal correction to Gibbs Free Energy 0.207164 Eh
Sum of electronic and zero-point Energies -617.035371 Eh
Sum of electronic and thermal Energies -617.022663 Eh
Sum of electronic and thermal Enthalpies -617.021719 Eh
Sum of electronic and thermal Free Energies -617.074882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6034 -0.2250 0.0366 0.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3544 -82.3418 -101.2917 -0.4128 -1.4645 1.3020

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