GENERAL INFO

Title: /Reactants TMA_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476166
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H9N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -174.293238197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.4851 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0667 -26.0668 -29.4394 -0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -174.293238197 Eh
Zero-point correction 0.120721 Eh
Thermal correction to Energy 0.126152 Eh
Thermal correction to Enthalpy 0.127096 Eh
Thermal correction to Gibbs Free Energy 0.093410 Eh
Sum of electronic and zero-point Energies -174.172517 Eh
Sum of electronic and thermal Energies -174.167086 Eh
Sum of electronic and thermal Enthalpies -174.166142 Eh
Sum of electronic and thermal Free Energies -174.199828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.4851 0.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0667 -26.0668 -29.4394 -0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -174.486417456 Eh

Energy Value Units
HF -174.4864175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.4615 0.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3619 -26.3621 -29.7235 -0.0001 -0.0001 0.0001

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