GENERAL INFO

Title: 000156046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -500.651836026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2481 -0.8317 -0.9785 1.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6847 -74.6271 -73.4380 2.2399 2.0266 1.2055

JOB |

Energies

Energy Value Units
SCF Done: -500.651816152 Eh
Zero-point correction 0.271137 Eh
Thermal correction to Energy 0.281197 Eh
Thermal correction to Enthalpy 0.282141 Eh
Thermal correction to Gibbs Free Energy 0.236720 Eh
Sum of electronic and zero-point Energies -500.380679 Eh
Sum of electronic and thermal Energies -500.370619 Eh
Sum of electronic and thermal Enthalpies -500.369675 Eh
Sum of electronic and thermal Free Energies -500.415096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 0.8059 -0.9720 1.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7153 -74.7056 -73.5091 2.0593 -1.9012 -1.1280

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