GENERAL INFO

Title: 000149789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 3
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: -858.068296638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0675 0.3723 -0.1676 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5193 -114.6668 -121.0500 -0.1035 -4.4675 -3.3215

JOB |

Energies

Energy Value Units
SCF Done: -858.068293941 Eh
Zero-point correction 0.286487 Eh
Thermal correction to Energy 0.302777 Eh
Thermal correction to Enthalpy 0.303722 Eh
Thermal correction to Gibbs Free Energy 0.241822 Eh
Sum of electronic and zero-point Energies -857.781807 Eh
Sum of electronic and thermal Energies -857.765517 Eh
Sum of electronic and thermal Enthalpies -857.764572 Eh
Sum of electronic and thermal Free Energies -857.826472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 0.4112 0.2806 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4016 -115.3082 -120.7114 0.5719 -3.8695 3.7525

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