GENERAL INFO

Title: 000243118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.637976514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9783 2.7035 -0.3686 4.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5770 -95.9678 -102.3564 -9.0420 -0.8684 0.4302

JOB |

Energies

Energy Value Units
SCF Done: -726.638004877 Eh
Zero-point correction 0.258435 Eh
Thermal correction to Energy 0.272134 Eh
Thermal correction to Enthalpy 0.273079 Eh
Thermal correction to Gibbs Free Energy 0.217294 Eh
Sum of electronic and zero-point Energies -726.379570 Eh
Sum of electronic and thermal Energies -726.365870 Eh
Sum of electronic and thermal Enthalpies -726.364926 Eh
Sum of electronic and thermal Free Energies -726.420710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9692 -2.6634 -0.6374 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6373 -95.9065 -102.3706 -9.0767 -0.0668 0.2117

Report data Creative Commons License
This HTML file Creative Commons License