GENERAL INFO

Title: 000126303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1
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: -747.420016122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 1.1846 -1.2899 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2676 -90.6498 -118.8231 -4.9397 -0.0546 -3.1005

JOB |

Energies

Energy Value Units
SCF Done: -747.420034417 Eh
Zero-point correction 0.253114 Eh
Thermal correction to Energy 0.266309 Eh
Thermal correction to Enthalpy 0.267253 Eh
Thermal correction to Gibbs Free Energy 0.213795 Eh
Sum of electronic and zero-point Energies -747.166920 Eh
Sum of electronic and thermal Energies -747.153726 Eh
Sum of electronic and thermal Enthalpies -747.152781 Eh
Sum of electronic and thermal Free Energies -747.206240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9896 1.1622 -1.2967 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1275 -90.8749 -118.7708 -4.9007 0.0981 -3.2022

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