GENERAL INFO

Title: 000125535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65942
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: -747.369258478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 1.0886 1.2164 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0878 -101.1819 -115.5688 2.2757 -1.6608 -5.2171

JOB |

Energies

Energy Value Units
SCF Done: -747.369262557 Eh
Zero-point correction 0.252689 Eh
Thermal correction to Energy 0.266041 Eh
Thermal correction to Enthalpy 0.266985 Eh
Thermal correction to Gibbs Free Energy 0.213096 Eh
Sum of electronic and zero-point Energies -747.116574 Eh
Sum of electronic and thermal Energies -747.103222 Eh
Sum of electronic and thermal Enthalpies -747.102277 Eh
Sum of electronic and thermal Free Energies -747.156166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 -1.0854 -1.2188 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0935 -101.0742 -115.6218 -2.2647 1.5896 -5.1086

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