GENERAL INFO

Title: 000258137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5
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: -1044.64707268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9226 -1.7537 0.1248 7.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1957 -139.6502 -138.5366 12.2519 2.9766 5.1931

JOB |

Energies

Energy Value Units
SCF Done: -1044.64698915 Eh
Zero-point correction 0.325029 Eh
Thermal correction to Energy 0.346134 Eh
Thermal correction to Enthalpy 0.347078 Eh
Thermal correction to Gibbs Free Energy 0.273853 Eh
Sum of electronic and zero-point Energies -1044.321960 Eh
Sum of electronic and thermal Energies -1044.300855 Eh
Sum of electronic and thermal Enthalpies -1044.299911 Eh
Sum of electronic and thermal Free Energies -1044.373136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8931 -1.8017 0.5092 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1270 -137.3552 -140.5301 12.3866 0.7181 4.9733

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