GENERAL INFO

Title: imnet2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -383.450542346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.4621 -0.0009 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1406 -58.3195 -57.9939 -0.0023 -3.2673 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -383.450542346 Eh
Zero-point correction 0.184272 Eh
Thermal correction to Energy 0.193750 Eh
Thermal correction to Enthalpy 0.194694 Eh
Thermal correction to Gibbs Free Energy 0.148789 Eh
Sum of electronic and zero-point Energies -383.266270 Eh
Sum of electronic and thermal Energies -383.256793 Eh
Sum of electronic and thermal Enthalpies -383.255848 Eh
Sum of electronic and thermal Free Energies -383.301753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.4621 -0.0009 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1406 -58.3195 -57.9939 -0.0023 -3.2673 0.0006

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