GENERAL INFO

Title: 000164776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100470
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: -786.731814443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 -2.8087 0.0496 2.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1307 -107.7254 -122.5664 4.2911 -0.5248 -1.5470

JOB |

Energies

Energy Value Units
SCF Done: -786.731811628 Eh
Zero-point correction 0.279916 Eh
Thermal correction to Energy 0.295348 Eh
Thermal correction to Enthalpy 0.296293 Eh
Thermal correction to Gibbs Free Energy 0.237899 Eh
Sum of electronic and zero-point Energies -786.451895 Eh
Sum of electronic and thermal Energies -786.436463 Eh
Sum of electronic and thermal Enthalpies -786.435519 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
0.1756 -2.8057 0.0678 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0049 -108.2370 -122.6685 -3.8596 -0.4116 0.9172

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