GENERAL INFO

Title: 000031530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.859660270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 -0.2025 -3.2223 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6457 -71.6491 -77.9805 -2.7263 9.2624 -0.9619

JOB |

Energies

Energy Value Units
SCF Done: -501.859661133 Eh
Zero-point correction 0.286515 Eh
Thermal correction to Energy 0.300315 Eh
Thermal correction to Enthalpy 0.301259 Eh
Thermal correction to Gibbs Free Energy 0.243797 Eh
Sum of electronic and zero-point Energies -501.573146 Eh
Sum of electronic and thermal Energies -501.559346 Eh
Sum of electronic and thermal Enthalpies -501.558402 Eh
Sum of electronic and thermal Free Energies -501.615864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 0.1971 3.2232 3.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6536 -71.6440 -78.1802 2.7294 -9.6452 -0.8772

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