GENERAL INFO

Title: 000209854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -762.312494177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0390 -2.5859 -0.0001 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0366 -98.2249 -116.1341 5.2622 0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -762.312492401 Eh
Zero-point correction 0.220023 Eh
Thermal correction to Energy 0.232286 Eh
Thermal correction to Enthalpy 0.233230 Eh
Thermal correction to Gibbs Free Energy 0.181657 Eh
Sum of electronic and zero-point Energies -762.092470 Eh
Sum of electronic and thermal Energies -762.080207 Eh
Sum of electronic and thermal Enthalpies -762.079262 Eh
Sum of electronic and thermal Free Energies -762.130836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0311 2.5921 -0.0001 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9023 -98.3814 -116.1340 5.2177 0.0001 -0.0016

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