GENERAL INFO

Title: 000119443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1
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: -670.202526701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7661 -1.6663 0.0033 2.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7537 -76.1154 -107.0534 5.3503 -0.0105 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -670.202604785 Eh
Zero-point correction 0.220530 Eh
Thermal correction to Energy 0.232444 Eh
Thermal correction to Enthalpy 0.233388 Eh
Thermal correction to Gibbs Free Energy 0.183355 Eh
Sum of electronic and zero-point Energies -669.982075 Eh
Sum of electronic and thermal Energies -669.970161 Eh
Sum of electronic and thermal Enthalpies -669.969217 Eh
Sum of electronic and thermal Free Energies -670.019250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 1.5312 0.0033 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0590 -77.0760 -107.0548 5.5687 0.0113 0.0126

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