GENERAL INFO

Title: 22_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305451
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C13H22N
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: -562.573183748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 -0.9283 -0.0004 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4587 -68.5192 -86.6530 -0.0520 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -562.573183748 Eh
Zero-point correction 0.328695 Eh
Thermal correction to Energy 0.343720 Eh
Thermal correction to Enthalpy 0.344664 Eh
Thermal correction to Gibbs Free Energy 0.288066 Eh
Sum of electronic and zero-point Energies -562.244489 Eh
Sum of electronic and thermal Energies -562.229464 Eh
Sum of electronic and thermal Enthalpies -562.228520 Eh
Sum of electronic and thermal Free Energies -562.285118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 -0.9283 -0.0004 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4587 -68.5192 -86.6530 -0.0520 0.0004 -0.0012

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