GENERAL INFO

Title: 000224181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131156
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: -725.370361137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2020 7.5437 -0.0141 7.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8023 -124.0491 -92.5851 -0.3787 4.6405 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -725.370364861 Eh
Zero-point correction 0.230417 Eh
Thermal correction to Energy 0.245886 Eh
Thermal correction to Enthalpy 0.246831 Eh
Thermal correction to Gibbs Free Energy 0.185666 Eh
Sum of electronic and zero-point Energies -725.139947 Eh
Sum of electronic and thermal Energies -725.124479 Eh
Sum of electronic and thermal Enthalpies -725.123534 Eh
Sum of electronic and thermal Free Energies -725.184699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 -7.5463 -0.0002 7.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7170 -124.6917 -96.6594 -0.0004 -8.8942 -0.0264

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