GENERAL INFO

Title: 000177008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -579.158311716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.2084 0.1429 0.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1360 -84.8129 -89.8748 0.2815 0.9398 -2.1522

JOB |

Energies

Energy Value Units
SCF Done: -579.158304626 Eh
Zero-point correction 0.327013 Eh
Thermal correction to Energy 0.339247 Eh
Thermal correction to Enthalpy 0.340191 Eh
Thermal correction to Gibbs Free Energy 0.289735 Eh
Sum of electronic and zero-point Energies -578.831292 Eh
Sum of electronic and thermal Energies -578.819057 Eh
Sum of electronic and thermal Enthalpies -578.818113 Eh
Sum of electronic and thermal Free Energies -578.868570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -0.2076 -0.1439 0.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1247 -84.7948 -89.9113 -0.2600 -0.8982 -2.1340

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