GENERAL INFO

Title: 000283216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3
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: -859.172391421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2715 2.3604 -0.8680 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7381 -123.0693 -113.8911 5.7087 -3.0650 2.6904

JOB |

Energies

Energy Value Units
SCF Done: -859.172352994 Eh
Zero-point correction 0.306127 Eh
Thermal correction to Energy 0.323549 Eh
Thermal correction to Enthalpy 0.324494 Eh
Thermal correction to Gibbs Free Energy 0.257760 Eh
Sum of electronic and zero-point Energies -858.866226 Eh
Sum of electronic and thermal Energies -858.848804 Eh
Sum of electronic and thermal Enthalpies -858.847859 Eh
Sum of electronic and thermal Free Energies -858.914593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7748 -3.0671 0.9550 4.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0975 -119.7930 -114.4777 -7.8226 3.9855 2.6906

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