GENERAL INFO

Title: 000069056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42786
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: -617.279723343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7375 0.0002 0.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4986 -80.7438 -100.9889 -0.0002 -0.2646 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -617.279722753 Eh
Zero-point correction 0.246790 Eh
Thermal correction to Energy 0.259561 Eh
Thermal correction to Enthalpy 0.260505 Eh
Thermal correction to Gibbs Free Energy 0.208156 Eh
Sum of electronic and zero-point Energies -617.032933 Eh
Sum of electronic and thermal Energies -617.020162 Eh
Sum of electronic and thermal Enthalpies -617.019218 Eh
Sum of electronic and thermal Free Energies -617.071567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7375 0.0001 0.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4949 -80.8819 -100.9926 -0.0001 0.0010 0.0003

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