GENERAL INFO

Title: 000082143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2
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: -725.426648118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7410 -4.7491 0.0677 6.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2520 -94.6792 -111.1684 4.5242 0.0155 -0.3002

JOB |

Energies

Energy Value Units
SCF Done: -725.426643577 Eh
Zero-point correction 0.235050 Eh
Thermal correction to Energy 0.248268 Eh
Thermal correction to Enthalpy 0.249212 Eh
Thermal correction to Gibbs Free Energy 0.195343 Eh
Sum of electronic and zero-point Energies -725.191594 Eh
Sum of electronic and thermal Energies -725.178375 Eh
Sum of electronic and thermal Enthalpies -725.177431 Eh
Sum of electronic and thermal Free Energies -725.231300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6845 4.7935 0.0136 6.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2968 -95.3813 -111.1729 4.7993 -0.0486 0.1448

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