GENERAL INFO

Title: 000140053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3
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: -633.233927259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 -2.4163 0.5752 2.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9031 -94.5923 -91.3923 -2.3509 1.5073 -0.5401

JOB |

Energies

Energy Value Units
SCF Done: -633.233946930 Eh
Zero-point correction 0.314580 Eh
Thermal correction to Energy 0.331184 Eh
Thermal correction to Enthalpy 0.332128 Eh
Thermal correction to Gibbs Free Energy 0.268257 Eh
Sum of electronic and zero-point Energies -632.919367 Eh
Sum of electronic and thermal Energies -632.902763 Eh
Sum of electronic and thermal Enthalpies -632.901819 Eh
Sum of electronic and thermal Free Energies -632.965690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3243 2.4261 0.5400 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9051 -94.5913 -91.2692 -2.7067 -1.8306 0.7441

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