GENERAL INFO

Title: 000186973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3
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: -803.379666911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7718 1.1631 3.3464 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5951 -99.5305 -99.4980 -9.9760 2.2232 -0.7619

JOB |

Energies

Energy Value Units
SCF Done: -803.379622951 Eh
Zero-point correction 0.310991 Eh
Thermal correction to Energy 0.328399 Eh
Thermal correction to Enthalpy 0.329343 Eh
Thermal correction to Gibbs Free Energy 0.263241 Eh
Sum of electronic and zero-point Energies -803.068632 Eh
Sum of electronic and thermal Energies -803.051224 Eh
Sum of electronic and thermal Enthalpies -803.050280 Eh
Sum of electronic and thermal Free Energies -803.116381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -2.3543 -3.3755 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3571 -108.1356 -99.6004 5.3879 -2.0228 0.2655

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