GENERAL INFO

Title: 000034455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21233
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: -617.276842348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 0.5087 0.0001 0.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1735 -82.1383 -101.0558 1.4407 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -617.276838733 Eh
Zero-point correction 0.245698 Eh
Thermal correction to Energy 0.258627 Eh
Thermal correction to Enthalpy 0.259572 Eh
Thermal correction to Gibbs Free Energy 0.206994 Eh
Sum of electronic and zero-point Energies -617.031140 Eh
Sum of electronic and thermal Energies -617.018211 Eh
Sum of electronic and thermal Enthalpies -617.017267 Eh
Sum of electronic and thermal Free Energies -617.069844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8258 0.4899 0.0001 0.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2638 -82.2508 -101.0564 1.3079 0.0002 0.0005

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