GENERAL INFO

Title: 000051063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2
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: -693.322273926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 0.1022 0.4927 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9293 -96.7242 -108.6927 -2.0095 -0.3998 0.3452

JOB |

Energies

Energy Value Units
SCF Done: -693.322267922 Eh
Zero-point correction 0.336957 Eh
Thermal correction to Energy 0.354934 Eh
Thermal correction to Enthalpy 0.355878 Eh
Thermal correction to Gibbs Free Energy 0.289382 Eh
Sum of electronic and zero-point Energies -692.985311 Eh
Sum of electronic and thermal Energies -692.967334 Eh
Sum of electronic and thermal Enthalpies -692.966390 Eh
Sum of electronic and thermal Free Energies -693.032886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4356 -0.1241 -0.5332 1.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7295 -96.7114 -108.6643 1.9755 -0.0107 -1.2022

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