GENERAL INFO

Title: 000046662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30955
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: -743.864344030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 -1.7238 0.1085 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0841 -95.6332 -113.7803 -4.3692 -0.3262 -0.9525

JOB |

Energies

Energy Value Units
SCF Done: -743.864372637 Eh
Zero-point correction 0.266424 Eh
Thermal correction to Energy 0.282156 Eh
Thermal correction to Enthalpy 0.283100 Eh
Thermal correction to Gibbs Free Energy 0.224000 Eh
Sum of electronic and zero-point Energies -743.597949 Eh
Sum of electronic and thermal Energies -743.582217 Eh
Sum of electronic and thermal Enthalpies -743.581273 Eh
Sum of electronic and thermal Free Energies -743.640373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3062 1.7314 0.0114 1.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0302 -95.6673 -113.8357 -3.9155 0.0592 -0.0006

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