GENERAL INFO

Title: 000030155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2
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: -503.012396399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1367 0.6521 -0.6421 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1653 -73.0519 -79.6164 0.8293 0.5768 -0.4780

JOB |

Energies

Energy Value Units
SCF Done: -503.012409638 Eh
Zero-point correction 0.308324 Eh
Thermal correction to Energy 0.322368 Eh
Thermal correction to Enthalpy 0.323312 Eh
Thermal correction to Gibbs Free Energy 0.270113 Eh
Sum of electronic and zero-point Energies -502.704086 Eh
Sum of electronic and thermal Energies -502.690042 Eh
Sum of electronic and thermal Enthalpies -502.689098 Eh
Sum of electronic and thermal Free Energies -502.742297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 0.6696 0.6292 0.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2625 -72.9204 -79.6431 -0.7115 0.6729 0.3262

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