GENERAL INFO

Title: 000162928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101128
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: -725.434587531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9269 3.2744 0.0798 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6762 -87.9463 -111.3499 -1.5782 0.1196 0.5473

JOB |

Energies

Energy Value Units
SCF Done: -725.434586450 Eh
Zero-point correction 0.235287 Eh
Thermal correction to Energy 0.248357 Eh
Thermal correction to Enthalpy 0.249301 Eh
Thermal correction to Gibbs Free Energy 0.194742 Eh
Sum of electronic and zero-point Energies -725.199299 Eh
Sum of electronic and thermal Energies -725.186229 Eh
Sum of electronic and thermal Enthalpies -725.185285 Eh
Sum of electronic and thermal Free Energies -725.239844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9312 -3.2715 0.0122 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6286 -88.1297 -111.3632 -1.5111 0.0280 0.0134

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