GENERAL INFO

Title: aniline
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486386
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H7N
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -287.434216715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4128 -0.0005 1.0875 2.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1947 -36.1157 -46.1444 0.0018 3.0867 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -287.434216715 Eh
Zero-point correction 0.116841 Eh
Thermal correction to Energy 0.122596 Eh
Thermal correction to Enthalpy 0.123540 Eh
Thermal correction to Gibbs Free Energy 0.087744 Eh
Sum of electronic and zero-point Energies -287.317376 Eh
Sum of electronic and thermal Energies -287.311621 Eh
Sum of electronic and thermal Enthalpies -287.310677 Eh
Sum of electronic and thermal Free Energies -287.346473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4128 -0.0005 1.0875 2.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1947 -36.1157 -46.1444 0.0018 3.0867 -0.0009

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