GENERAL INFO

Title: 000283014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4
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: -761.143076809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 1.2523 0.6960 1.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3517 -95.6718 -108.6413 -1.4479 0.3727 2.4035

JOB |

Energies

Energy Value Units
SCF Done: -761.143086472 Eh
Zero-point correction 0.278015 Eh
Thermal correction to Energy 0.294140 Eh
Thermal correction to Enthalpy 0.295085 Eh
Thermal correction to Gibbs Free Energy 0.235754 Eh
Sum of electronic and zero-point Energies -760.865072 Eh
Sum of electronic and thermal Energies -760.848946 Eh
Sum of electronic and thermal Enthalpies -760.848002 Eh
Sum of electronic and thermal Free Energies -760.907332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 -1.2579 0.6736 1.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4477 -95.6255 -108.7720 -1.5758 -0.4574 -2.0533

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