GENERAL INFO

Title: 000076703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -611.671455483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 -3.6354 1.5866 4.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9786 -70.0907 -80.2616 10.1213 -1.1735 1.4156

JOB |

Energies

Energy Value Units
SCF Done: -611.671457345 Eh
Zero-point correction 0.240927 Eh
Thermal correction to Energy 0.256000 Eh
Thermal correction to Enthalpy 0.256945 Eh
Thermal correction to Gibbs Free Energy 0.200723 Eh
Sum of electronic and zero-point Energies -611.430530 Eh
Sum of electronic and thermal Energies -611.415457 Eh
Sum of electronic and thermal Enthalpies -611.414513 Eh
Sum of electronic and thermal Free Energies -611.470735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4245 -3.6107 -1.6129 4.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4522 -69.6081 -80.4272 -10.0323 -1.3061 -1.7612

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