GENERAL INFO

Title: 000069170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42591
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: -617.280204270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 0.0000 0.0000 1.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1922 -82.5293 -101.1003 -0.0002 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -617.280204272 Eh
Zero-point correction 0.245505 Eh
Thermal correction to Energy 0.258386 Eh
Thermal correction to Enthalpy 0.259330 Eh
Thermal correction to Gibbs Free Energy 0.206927 Eh
Sum of electronic and zero-point Energies -617.034699 Eh
Sum of electronic and thermal Energies -617.021818 Eh
Sum of electronic and thermal Enthalpies -617.020874 Eh
Sum of electronic and thermal Free Energies -617.073278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 0.0000 0.0000 1.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4928 -82.5293 -101.1003 0.0000 -0.0003 -0.0006

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