GENERAL INFO

Title: 000253629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.989351202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3379 4.2376 2.7910 7.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1986 -109.1311 -126.7612 8.6969 -5.5987 5.1489

JOB |

Energies

Energy Value Units
SCF Done: -841.989267536 Eh
Zero-point correction 0.294357 Eh
Thermal correction to Energy 0.311942 Eh
Thermal correction to Enthalpy 0.312886 Eh
Thermal correction to Gibbs Free Energy 0.248171 Eh
Sum of electronic and zero-point Energies -841.694911 Eh
Sum of electronic and thermal Energies -841.677326 Eh
Sum of electronic and thermal Enthalpies -841.676381 Eh
Sum of electronic and thermal Free Energies -841.741096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7060 4.6317 -0.4809 7.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2054 -109.8966 -127.4021 -4.3562 -8.5448 4.0698

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