GENERAL INFO

Title: 000007081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -743.897119825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8112 -0.0013 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3882 -93.3946 -113.8400 -0.0005 -0.0193 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -743.897119827 Eh
Zero-point correction 0.266180 Eh
Thermal correction to Energy 0.282084 Eh
Thermal correction to Enthalpy 0.283028 Eh
Thermal correction to Gibbs Free Energy 0.224712 Eh
Sum of electronic and zero-point Energies -743.630940 Eh
Sum of electronic and thermal Energies -743.615036 Eh
Sum of electronic and thermal Enthalpies -743.614092 Eh
Sum of electronic and thermal Free Energies -743.672408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8112 0.0013 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3883 -93.4057 -113.8400 0.0001 -0.0193 0.0022

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