GENERAL INFO

Title: 000013452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10013
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: -617.227451217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3960 -80.2025 -104.4950 -0.0862 0.0959 -0.6306

JOB |

Energies

Energy Value Units
SCF Done: -617.227448041 Eh
Zero-point correction 0.244118 Eh
Thermal correction to Energy 0.257681 Eh
Thermal correction to Enthalpy 0.258625 Eh
Thermal correction to Gibbs Free Energy 0.202019 Eh
Sum of electronic and zero-point Energies -616.983330 Eh
Sum of electronic and thermal Energies -616.969767 Eh
Sum of electronic and thermal Enthalpies -616.968823 Eh
Sum of electronic and thermal Free Energies -617.025429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3951 -80.1870 -104.5117 0.0848 -0.0087 0.0007

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