GENERAL INFO

Title: 000095437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2
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: -724.185502840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0010 0.0020 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7277 -85.7857 -109.4816 6.8944 -0.0023 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -724.185502541 Eh
Zero-point correction 0.207989 Eh
Thermal correction to Energy 0.223085 Eh
Thermal correction to Enthalpy 0.224029 Eh
Thermal correction to Gibbs Free Energy 0.163513 Eh
Sum of electronic and zero-point Energies -723.977513 Eh
Sum of electronic and thermal Energies -723.962417 Eh
Sum of electronic and thermal Enthalpies -723.961473 Eh
Sum of electronic and thermal Free Energies -724.021990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 0.0020 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7061 -85.8074 -109.4817 7.0632 0.0318 -0.0008

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