GENERAL INFO

Title: 000270767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4
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: -759.815068733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6852 -2.1469 -0.4130 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4120 -83.9206 -107.8643 0.8281 -7.2302 3.0452

JOB |

Energies

Energy Value Units
SCF Done: -759.815095023 Eh
Zero-point correction 0.253115 Eh
Thermal correction to Energy 0.268936 Eh
Thermal correction to Enthalpy 0.269880 Eh
Thermal correction to Gibbs Free Energy 0.208163 Eh
Sum of electronic and zero-point Energies -759.561980 Eh
Sum of electronic and thermal Energies -759.546159 Eh
Sum of electronic and thermal Enthalpies -759.545215 Eh
Sum of electronic and thermal Free Energies -759.606932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6952 2.1570 -0.3050 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7611 -83.8578 -108.7469 0.3003 6.8691 -1.2015

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