GENERAL INFO

Title: 000281462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.395386769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0003 -0.0003 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8094 -121.3659 -107.7241 -16.6408 4.5548 1.8292

JOB |

Energies

Energy Value Units
SCF Done: -725.395423740 Eh
Zero-point correction 0.231223 Eh
Thermal correction to Energy 0.246705 Eh
Thermal correction to Enthalpy 0.247649 Eh
Thermal correction to Gibbs Free Energy 0.185745 Eh
Sum of electronic and zero-point Energies -725.164200 Eh
Sum of electronic and thermal Energies -725.148719 Eh
Sum of electronic and thermal Enthalpies -725.147775 Eh
Sum of electronic and thermal Free Energies -725.209679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0004 0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1043 -122.8935 -107.9012 14.1207 -4.5570 2.5341

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