GENERAL INFO

Title: 000177123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105177
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: -617.283574211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9241 0.2779 0.0000 0.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2130 -82.2808 -100.9796 0.6911 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -617.283574865 Eh
Zero-point correction 0.246231 Eh
Thermal correction to Energy 0.259095 Eh
Thermal correction to Enthalpy 0.260039 Eh
Thermal correction to Gibbs Free Energy 0.207609 Eh
Sum of electronic and zero-point Energies -617.037344 Eh
Sum of electronic and thermal Energies -617.024480 Eh
Sum of electronic and thermal Enthalpies -617.023536 Eh
Sum of electronic and thermal Free Energies -617.075966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9272 0.2669 0.0000 0.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3958 -82.3072 -100.9796 -0.6079 -0.0005 0.0000

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