GENERAL INFO

Title: 000138560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72004
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: -617.263903801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0045 0.8209 0.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6481 -83.3484 -95.2713 -0.0002 0.0000 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -617.263904077 Eh
Zero-point correction 0.249112 Eh
Thermal correction to Energy 0.260327 Eh
Thermal correction to Enthalpy 0.261271 Eh
Thermal correction to Gibbs Free Energy 0.212304 Eh
Sum of electronic and zero-point Energies -617.014792 Eh
Sum of electronic and thermal Energies -617.003577 Eh
Sum of electronic and thermal Enthalpies -617.002633 Eh
Sum of electronic and thermal Free Energies -617.051600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.8209 0.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6481 -83.3480 -95.3330 0.0000 0.0000 0.0107

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