GENERAL INFO

Title: 000170445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102410
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: -522.673939496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 0.0215 -0.5138 0.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6436 -75.0164 -84.5691 0.1323 -4.9882 0.2089

JOB |

Energies

Energy Value Units
SCF Done: -522.673952459 Eh
Zero-point correction 0.280667 Eh
Thermal correction to Energy 0.294749 Eh
Thermal correction to Enthalpy 0.295693 Eh
Thermal correction to Gibbs Free Energy 0.239832 Eh
Sum of electronic and zero-point Energies -522.393285 Eh
Sum of electronic and thermal Energies -522.379204 Eh
Sum of electronic and thermal Enthalpies -522.378259 Eh
Sum of electronic and thermal Free Energies -522.434120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 0.0080 -0.4988 0.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2628 -75.0121 -85.0432 0.0340 -4.5983 0.0129

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