GENERAL INFO

Title: 000066873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.963777446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8342 0.4914 -0.5413 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0765 -101.0995 -82.7276 2.0207 -1.5178 -0.2567

JOB |

Energies

Energy Value Units
SCF Done: -758.963778913 Eh
Zero-point correction 0.238336 Eh
Thermal correction to Energy 0.254194 Eh
Thermal correction to Enthalpy 0.255138 Eh
Thermal correction to Gibbs Free Energy 0.193865 Eh
Sum of electronic and zero-point Energies -758.725443 Eh
Sum of electronic and thermal Energies -758.709585 Eh
Sum of electronic and thermal Enthalpies -758.708641 Eh
Sum of electronic and thermal Free Energies -758.769914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8388 0.2201 -0.5939 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0662 -82.9176 -100.9405 -0.1137 1.4603 -1.5484

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