GENERAL INFO

Title: 000187277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 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: -614.040149817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1734 2.1899 1.9071 2.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7146 -99.2313 -78.6263 -4.0609 -2.6656 -10.7571

JOB |

Energies

Energy Value Units
SCF Done: -614.040100780 Eh
Zero-point correction 0.286788 Eh
Thermal correction to Energy 0.303299 Eh
Thermal correction to Enthalpy 0.304243 Eh
Thermal correction to Gibbs Free Energy 0.240994 Eh
Sum of electronic and zero-point Energies -613.753313 Eh
Sum of electronic and thermal Energies -613.736802 Eh
Sum of electronic and thermal Enthalpies -613.735858 Eh
Sum of electronic and thermal Free Energies -613.799107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6432 -1.8435 2.1571 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8585 -96.0014 -82.8989 0.3507 0.6931 13.8145

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