GENERAL INFO

Title: 000285862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178955
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: -725.456765720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2265 -3.3877 0.0312 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8986 -85.9852 -111.1424 6.2356 0.0487 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -725.456765248 Eh
Zero-point correction 0.235274 Eh
Thermal correction to Energy 0.248686 Eh
Thermal correction to Enthalpy 0.249630 Eh
Thermal correction to Gibbs Free Energy 0.194858 Eh
Sum of electronic and zero-point Energies -725.221492 Eh
Sum of electronic and thermal Energies -725.208080 Eh
Sum of electronic and thermal Enthalpies -725.207136 Eh
Sum of electronic and thermal Free Energies -725.261907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2568 3.3495 0.0314 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2570 -86.1949 -111.1422 6.3022 -0.0566 0.0106

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