GENERAL INFO

Title: 000298481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187496
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: -1012.60863089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7504 -1.1900 -0.9342 5.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4291 -142.6588 -140.0235 8.8279 4.5699 14.1484

JOB |

Energies

Energy Value Units
SCF Done: -1012.60859332 Eh
Zero-point correction 0.350870 Eh
Thermal correction to Energy 0.371789 Eh
Thermal correction to Enthalpy 0.372733 Eh
Thermal correction to Gibbs Free Energy 0.299553 Eh
Sum of electronic and zero-point Energies -1012.257723 Eh
Sum of electronic and thermal Energies -1012.236804 Eh
Sum of electronic and thermal Enthalpies -1012.235860 Eh
Sum of electronic and thermal Free Energies -1012.309040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7247 -1.6022 0.0368 5.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7993 -126.8145 -155.7088 9.8710 0.0692 -0.1214

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