GENERAL INFO

Title: 000106214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -522.640134553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8589 0.2370 2.1603 4.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5489 -76.3454 -82.1818 -0.6674 -13.3006 -1.1015

JOB |

Energies

Energy Value Units
SCF Done: -522.640132484 Eh
Zero-point correction 0.275921 Eh
Thermal correction to Energy 0.292708 Eh
Thermal correction to Enthalpy 0.293652 Eh
Thermal correction to Gibbs Free Energy 0.229344 Eh
Sum of electronic and zero-point Energies -522.364211 Eh
Sum of electronic and thermal Energies -522.347424 Eh
Sum of electronic and thermal Enthalpies -522.346480 Eh
Sum of electronic and thermal Free Energies -522.410789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8573 0.2458 2.1623 4.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8616 -76.3923 -82.2886 -0.5352 -13.8529 -1.0272

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