GENERAL INFO

Title: 000033229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -636.855658372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5677 0.6366 0.5193 0.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6038 -88.8583 -100.8944 -1.9018 -6.8155 -0.3237

JOB |

Energies

Energy Value Units
SCF Done: -636.855637504 Eh
Zero-point correction 0.299940 Eh
Thermal correction to Energy 0.314380 Eh
Thermal correction to Enthalpy 0.315324 Eh
Thermal correction to Gibbs Free Energy 0.258038 Eh
Sum of electronic and zero-point Energies -636.555697 Eh
Sum of electronic and thermal Energies -636.541258 Eh
Sum of electronic and thermal Enthalpies -636.540314 Eh
Sum of electronic and thermal Free Energies -636.597599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5962 0.5853 -0.5470 0.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6980 -89.0071 -100.9563 1.3994 -6.7159 0.0496

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