GENERAL INFO

Title: 000249134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153565
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: -759.867490392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6298 -3.2007 -0.6815 4.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2118 -77.8933 -108.1174 12.7962 6.9382 2.3070

JOB |

Energies

Energy Value Units
SCF Done: -759.867468271 Eh
Zero-point correction 0.253683 Eh
Thermal correction to Energy 0.269787 Eh
Thermal correction to Enthalpy 0.270732 Eh
Thermal correction to Gibbs Free Energy 0.209065 Eh
Sum of electronic and zero-point Energies -759.613786 Eh
Sum of electronic and thermal Energies -759.597681 Eh
Sum of electronic and thermal Enthalpies -759.596737 Eh
Sum of electronic and thermal Free Energies -759.658404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2117 -2.6974 -0.1872 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1403 -82.8749 -109.2626 12.4414 2.9708 -1.6727

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