GENERAL INFO

Title: 000178986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -677.309648132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 -0.2006 0.7204 1.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1784 -100.3789 -104.5338 -0.0922 -1.8759 -2.8248

JOB |

Energies

Energy Value Units
SCF Done: -677.309602272 Eh
Zero-point correction 0.353927 Eh
Thermal correction to Energy 0.369527 Eh
Thermal correction to Enthalpy 0.370472 Eh
Thermal correction to Gibbs Free Energy 0.311365 Eh
Sum of electronic and zero-point Energies -676.955675 Eh
Sum of electronic and thermal Energies -676.940075 Eh
Sum of electronic and thermal Enthalpies -676.939131 Eh
Sum of electronic and thermal Free Energies -676.998237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7504 -0.1728 0.7305 1.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4845 -100.3343 -104.5505 -0.1170 -1.9157 -2.6969

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