GENERAL INFO

Title: 000025846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 1
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: -536.546391932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5685 -1.3140 1.3239 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2269 -72.9711 -75.4689 1.4804 -4.5400 2.9914

JOB |

Energies

Energy Value Units
SCF Done: -536.546329861 Eh
Zero-point correction 0.242845 Eh
Thermal correction to Energy 0.253895 Eh
Thermal correction to Enthalpy 0.254840 Eh
Thermal correction to Gibbs Free Energy 0.205290 Eh
Sum of electronic and zero-point Energies -536.303485 Eh
Sum of electronic and thermal Energies -536.292434 Eh
Sum of electronic and thermal Enthalpies -536.291490 Eh
Sum of electronic and thermal Free Energies -536.341040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5593 -1.4664 -1.1652 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2831 -73.7395 -74.9173 -2.1488 -4.3160 -3.2842

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