GENERAL INFO

Title: 000013778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9746
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: -536.508082462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4436 -0.6378 2.7717 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6059 -72.5334 -76.6234 -3.8901 10.5343 1.0161

JOB |

Energies

Energy Value Units
SCF Done: -536.508054699 Eh
Zero-point correction 0.238042 Eh
Thermal correction to Energy 0.251950 Eh
Thermal correction to Enthalpy 0.252895 Eh
Thermal correction to Gibbs Free Energy 0.195757 Eh
Sum of electronic and zero-point Energies -536.270012 Eh
Sum of electronic and thermal Energies -536.256104 Eh
Sum of electronic and thermal Enthalpies -536.255160 Eh
Sum of electronic and thermal Free Energies -536.312298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3592 0.0807 2.8844 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2328 -72.3231 -77.5007 -1.8017 -11.1035 -0.4272

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