GENERAL INFO

Title: 000207425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -572.715212271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 -1.9968 1.4587 2.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6818 -65.2869 -63.7222 2.8292 -2.8637 4.6752

JOB |

Energies

Energy Value Units
SCF Done: -572.715172055 Eh
Zero-point correction 0.226397 Eh
Thermal correction to Energy 0.239304 Eh
Thermal correction to Enthalpy 0.240249 Eh
Thermal correction to Gibbs Free Energy 0.185534 Eh
Sum of electronic and zero-point Energies -572.488775 Eh
Sum of electronic and thermal Energies -572.475868 Eh
Sum of electronic and thermal Enthalpies -572.474923 Eh
Sum of electronic and thermal Free Energies -572.529638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 -1.9911 1.6988 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2014 -64.3328 -64.5492 2.9048 -3.3858 4.6760

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