GENERAL INFO

Title: pyc4-35me2nh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H9N
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: -326.842794092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1493 0.0020 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7706 -46.2980 -51.7465 0.0001 -0.0011 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -326.842794092 Eh
Zero-point correction 0.143507 Eh
Thermal correction to Energy 0.151396 Eh
Thermal correction to Enthalpy 0.152340 Eh
Thermal correction to Gibbs Free Energy 0.111361 Eh
Sum of electronic and zero-point Energies -326.699288 Eh
Sum of electronic and thermal Energies -326.691398 Eh
Sum of electronic and thermal Enthalpies -326.690454 Eh
Sum of electronic and thermal Free Energies -326.731433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.1493 0.0020 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7706 -46.2980 -51.7465 0.0001 -0.0011 -0.0019

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