GENERAL INFO

Title: 000083068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -636.790524226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.0065 -2.1663 2.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6260 -90.6234 -100.4246 0.0241 -0.0065 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -636.790443044 Eh
Zero-point correction 0.379776 Eh
Thermal correction to Energy 0.398634 Eh
Thermal correction to Enthalpy 0.399578 Eh
Thermal correction to Gibbs Free Energy 0.330924 Eh
Sum of electronic and zero-point Energies -636.410667 Eh
Sum of electronic and thermal Energies -636.391809 Eh
Sum of electronic and thermal Enthalpies -636.390865 Eh
Sum of electronic and thermal Free Energies -636.459519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 0.0072 2.1664 2.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6342 -90.6174 -100.6934 -0.0205 -0.0052 -0.0248

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