GENERAL INFO

Title: NEt3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314032
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C6H15N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -291.861529910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 0.7239 0.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7889 -45.7841 -48.8989 -0.0000 0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -291.861529910 Eh
Zero-point correction 0.205639 Eh
Thermal correction to Energy 0.215062 Eh
Thermal correction to Enthalpy 0.216007 Eh
Thermal correction to Gibbs Free Energy 0.171750 Eh
Sum of electronic and zero-point Energies -291.655891 Eh
Sum of electronic and thermal Energies -291.646468 Eh
Sum of electronic and thermal Enthalpies -291.645523 Eh
Sum of electronic and thermal Free Energies -291.689780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 0.7239 0.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7889 -45.7841 -48.8989 -0.0000 0.0006 -0.0008

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