GENERAL INFO

Title: 000283207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N3
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: -1012.60619786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5764 -1.2978 -1.8332 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0349 -146.8181 -131.7762 -2.6128 -2.1500 -6.8101

JOB |

Energies

Energy Value Units
SCF Done: -1012.60612132 Eh
Zero-point correction 0.352049 Eh
Thermal correction to Energy 0.372114 Eh
Thermal correction to Enthalpy 0.373058 Eh
Thermal correction to Gibbs Free Energy 0.300109 Eh
Sum of electronic and zero-point Energies -1012.254072 Eh
Sum of electronic and thermal Energies -1012.234008 Eh
Sum of electronic and thermal Enthalpies -1012.233063 Eh
Sum of electronic and thermal Free Energies -1012.306012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6718 -1.1011 1.7168 5.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1410 -147.4514 -131.3879 2.0270 -1.7990 6.3332

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