GENERAL INFO

Title: 000033233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -676.106622118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3897 -0.1707 0.5979 1.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4698 -95.4624 -106.2168 0.0987 3.7616 1.5002

JOB |

Energies

Energy Value Units
SCF Done: -676.106590915 Eh
Zero-point correction 0.327800 Eh
Thermal correction to Energy 0.344380 Eh
Thermal correction to Enthalpy 0.345324 Eh
Thermal correction to Gibbs Free Energy 0.283204 Eh
Sum of electronic and zero-point Energies -675.778791 Eh
Sum of electronic and thermal Energies -675.762211 Eh
Sum of electronic and thermal Enthalpies -675.761267 Eh
Sum of electronic and thermal Free Energies -675.823387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3678 0.0933 -0.6627 1.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6203 -95.8873 -106.1895 0.3498 -3.4077 2.3586

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