GENERAL INFO

Title: 000268599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.419822218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1504 3.1067 -1.5498 5.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8120 -111.2023 -100.2417 16.2277 4.7716 9.2467

JOB |

Energies

Energy Value Units
SCF Done: -725.419821173 Eh
Zero-point correction 0.233247 Eh
Thermal correction to Energy 0.247892 Eh
Thermal correction to Enthalpy 0.248836 Eh
Thermal correction to Gibbs Free Energy 0.190505 Eh
Sum of electronic and zero-point Energies -725.186574 Eh
Sum of electronic and thermal Energies -725.171929 Eh
Sum of electronic and thermal Enthalpies -725.170985 Eh
Sum of electronic and thermal Free Energies -725.229316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8775 -3.5408 1.3048 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8275 -114.7636 -99.9475 -13.9405 -5.6689 7.9055

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