GENERAL INFO

Title: 000197792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -786.732240814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9131 -1.9783 -0.0899 2.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9123 -104.1621 -122.6133 2.9574 0.2959 1.5718

JOB |

Energies

Energy Value Units
SCF Done: -786.732230529 Eh
Zero-point correction 0.280112 Eh
Thermal correction to Energy 0.295471 Eh
Thermal correction to Enthalpy 0.296416 Eh
Thermal correction to Gibbs Free Energy 0.238317 Eh
Sum of electronic and zero-point Energies -786.452118 Eh
Sum of electronic and thermal Energies -786.436759 Eh
Sum of electronic and thermal Enthalpies -786.435815 Eh
Sum of electronic and thermal Free Energies -786.493913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9462 -1.9641 -0.0499 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9321 -104.1428 -122.6687 2.9968 0.2110 1.2016

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