GENERAL INFO

Title: 000019352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12904
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: -617.279924008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3838 0.3200 0.0510 0.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0132 -81.6607 -101.1591 0.6568 -0.8240 -2.1589

JOB |

Energies

Energy Value Units
SCF Done: -617.279931145 Eh
Zero-point correction 0.247093 Eh
Thermal correction to Energy 0.259648 Eh
Thermal correction to Enthalpy 0.260592 Eh
Thermal correction to Gibbs Free Energy 0.208490 Eh
Sum of electronic and zero-point Energies -617.032839 Eh
Sum of electronic and thermal Energies -617.020283 Eh
Sum of electronic and thermal Enthalpies -617.019339 Eh
Sum of electronic and thermal Free Energies -617.071441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 -0.2709 0.0482 0.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9422 -81.8052 -101.1786 0.6219 1.3695 1.7796

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