GENERAL INFO

Title: 000076574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -800.357308535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6016 -2.4809 0.0005 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6103 -116.2366 -120.4590 14.2735 -0.0009 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -800.357307467 Eh
Zero-point correction 0.223431 Eh
Thermal correction to Energy 0.237521 Eh
Thermal correction to Enthalpy 0.238465 Eh
Thermal correction to Gibbs Free Energy 0.182531 Eh
Sum of electronic and zero-point Energies -800.133876 Eh
Sum of electronic and thermal Energies -800.119787 Eh
Sum of electronic and thermal Enthalpies -800.118843 Eh
Sum of electronic and thermal Free Energies -800.174777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5916 -2.4873 -0.0005 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5279 -116.4294 -120.4590 -14.2241 -0.0013 -0.0034

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