GENERAL INFO

Title: 000273821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170336
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: -1012.63952517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9127 2.9763 -1.6187 5.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5118 -139.7594 -142.3024 -0.5849 9.5362 3.8613

JOB |

Energies

Energy Value Units
SCF Done: -1012.63948166 Eh
Zero-point correction 0.351924 Eh
Thermal correction to Energy 0.372776 Eh
Thermal correction to Enthalpy 0.373720 Eh
Thermal correction to Gibbs Free Energy 0.300266 Eh
Sum of electronic and zero-point Energies -1012.287558 Eh
Sum of electronic and thermal Energies -1012.266706 Eh
Sum of electronic and thermal Enthalpies -1012.265762 Eh
Sum of electronic and thermal Free Energies -1012.339216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3045 -2.3828 -1.6050 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7121 -138.2467 -146.1786 2.6530 -6.0888 -3.3448

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