GENERAL INFO

Title: 4_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305377
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C6H12N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -290.111340482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3356 0.2730 -0.1374 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8866 -30.3993 -39.8672 -0.0415 0.6479 -0.0649

JOB |

Energies

Energy Value Units
SCF Done: -290.111340482 Eh
Zero-point correction 0.175092 Eh
Thermal correction to Energy 0.182962 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.142929 Eh
Sum of electronic and zero-point Energies -289.936248 Eh
Sum of electronic and thermal Energies -289.928379 Eh
Sum of electronic and thermal Enthalpies -289.927435 Eh
Sum of electronic and thermal Free Energies -289.968412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3356 0.2730 -0.1374 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8866 -30.3993 -39.8672 -0.0415 0.6479 -0.0649

Report data Creative Commons License
This HTML file Creative Commons License