GENERAL INFO

Title: 000101458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82685
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: -786.739207783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1857 2.4475 0.0148 2.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5422 -102.4253 -123.5312 0.1473 -0.1995 0.1345

JOB |

Energies

Energy Value Units
SCF Done: -786.739196071 Eh
Zero-point correction 0.280443 Eh
Thermal correction to Energy 0.295836 Eh
Thermal correction to Enthalpy 0.296781 Eh
Thermal correction to Gibbs Free Energy 0.238448 Eh
Sum of electronic and zero-point Energies -786.458753 Eh
Sum of electronic and thermal Energies -786.443360 Eh
Sum of electronic and thermal Enthalpies -786.442415 Eh
Sum of electronic and thermal Free Energies -786.500748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 2.4402 0.0007 2.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5630 -102.7994 -123.5324 -0.2032 0.0042 0.0040

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