GENERAL INFO

Title: aniline+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486356
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H8N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -287.888006005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8211 -0.0309 0.0002 9.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0559 -31.0614 -41.4299 0.0707 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -287.888006005 Eh
Zero-point correction 0.131997 Eh
Thermal correction to Energy 0.137853 Eh
Thermal correction to Enthalpy 0.138798 Eh
Thermal correction to Gibbs Free Energy 0.102527 Eh
Sum of electronic and zero-point Energies -287.756009 Eh
Sum of electronic and thermal Energies -287.750153 Eh
Sum of electronic and thermal Enthalpies -287.749208 Eh
Sum of electronic and thermal Free Energies -287.785479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8211 -0.0309 0.0002 9.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.0559 -31.0614 -41.4299 0.0707 -0.0004 0.0000

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