GENERAL INFO

Title: 000044928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -574.557491269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 -1.4404 0.3201 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4455 -75.8337 -80.0840 -9.0431 -0.0151 -4.9555

JOB |

Energies

Energy Value Units
SCF Done: -574.557458862 Eh
Zero-point correction 0.245997 Eh
Thermal correction to Energy 0.260253 Eh
Thermal correction to Enthalpy 0.261198 Eh
Thermal correction to Gibbs Free Energy 0.201924 Eh
Sum of electronic and zero-point Energies -574.311462 Eh
Sum of electronic and thermal Energies -574.297205 Eh
Sum of electronic and thermal Enthalpies -574.296261 Eh
Sum of electronic and thermal Free Energies -574.355535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -1.4675 0.1153 1.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1096 -74.9425 -81.3828 -8.9964 -1.1490 -4.2481

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