GENERAL INFO

Title: 000145359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79396
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: -501.823219160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 -0.8326 0.6833 1.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3274 -74.2421 -77.2222 0.7730 -2.8716 1.2408

JOB |

Energies

Energy Value Units
SCF Done: -501.823232005 Eh
Zero-point correction 0.291110 Eh
Thermal correction to Energy 0.302483 Eh
Thermal correction to Enthalpy 0.303427 Eh
Thermal correction to Gibbs Free Energy 0.254940 Eh
Sum of electronic and zero-point Energies -501.532122 Eh
Sum of electronic and thermal Energies -501.520749 Eh
Sum of electronic and thermal Enthalpies -501.519805 Eh
Sum of electronic and thermal Free Energies -501.568292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2250 -0.8292 -0.6981 1.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2035 -74.2472 -77.3737 -0.7294 -2.8155 -1.2947

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