GENERAL INFO

Title: 000292071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O
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: -911.075464926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9926 3.2568 -2.8887 7.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0828 -118.7191 -127.3919 -3.0813 3.8968 -1.0020

JOB |

Energies

Energy Value Units
SCF Done: -911.075471137 Eh
Zero-point correction 0.267748 Eh
Thermal correction to Energy 0.285718 Eh
Thermal correction to Enthalpy 0.286662 Eh
Thermal correction to Gibbs Free Energy 0.219962 Eh
Sum of electronic and zero-point Energies -910.807723 Eh
Sum of electronic and thermal Energies -910.789753 Eh
Sum of electronic and thermal Enthalpies -910.788809 Eh
Sum of electronic and thermal Free Energies -910.855510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9830 -4.3661 -0.0374 7.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4789 -121.0341 -124.7012 4.7719 -0.9562 3.3653

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