GENERAL INFO

Title: 23_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305468
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H9N
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -326.533174367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.0926 0.0001 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6776 -45.7700 -50.2808 0.0001 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -326.533174367 Eh
Zero-point correction 0.144282 Eh
Thermal correction to Energy 0.151984 Eh
Thermal correction to Enthalpy 0.152928 Eh
Thermal correction to Gibbs Free Energy 0.111864 Eh
Sum of electronic and zero-point Energies -326.388892 Eh
Sum of electronic and thermal Energies -326.381190 Eh
Sum of electronic and thermal Enthalpies -326.380246 Eh
Sum of electronic and thermal Free Energies -326.421310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 2.0926 0.0001 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6776 -45.7700 -50.2808 0.0001 -0.0002 -0.0002

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