GENERAL INFO

Title: 4_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305456
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C6H11N
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: -289.632224853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 0.7954 0.6314 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2280 -41.6315 -46.6680 -0.7046 0.1429 0.3345

JOB |

Energies

Energy Value Units
SCF Done: -289.632224853 Eh
Zero-point correction 0.161928 Eh
Thermal correction to Energy 0.169127 Eh
Thermal correction to Enthalpy 0.170071 Eh
Thermal correction to Gibbs Free Energy 0.131302 Eh
Sum of electronic and zero-point Energies -289.470297 Eh
Sum of electronic and thermal Energies -289.463098 Eh
Sum of electronic and thermal Enthalpies -289.462154 Eh
Sum of electronic and thermal Free Energies -289.500923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8944 0.7954 0.6314 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2280 -41.6315 -46.6680 -0.7046 0.1429 0.3345

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