GENERAL INFO

Title: 000057469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4
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: -761.114437881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9458 -1.6195 -0.5441 4.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4551 -97.2623 -109.5612 -5.3392 -3.4531 3.2223

JOB |

Energies

Energy Value Units
SCF Done: -761.114443716 Eh
Zero-point correction 0.278438 Eh
Thermal correction to Energy 0.294090 Eh
Thermal correction to Enthalpy 0.295034 Eh
Thermal correction to Gibbs Free Energy 0.235766 Eh
Sum of electronic and zero-point Energies -760.836006 Eh
Sum of electronic and thermal Energies -760.820354 Eh
Sum of electronic and thermal Enthalpies -760.819410 Eh
Sum of electronic and thermal Free Energies -760.878678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0001 -1.4397 -0.6406 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9571 -97.7046 -109.4404 -5.0153 -3.9654 2.9028

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