GENERAL INFO

Title: 000257301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3O3
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: -819.476204707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6905 -3.7347 -4.7779 7.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9026 -105.9721 -114.5104 -14.6255 -11.7614 11.0441

JOB |

Energies

Energy Value Units
SCF Done: -819.476214363 Eh
Zero-point correction 0.298385 Eh
Thermal correction to Energy 0.317624 Eh
Thermal correction to Enthalpy 0.318568 Eh
Thermal correction to Gibbs Free Energy 0.249143 Eh
Sum of electronic and zero-point Energies -819.177830 Eh
Sum of electronic and thermal Energies -819.158590 Eh
Sum of electronic and thermal Enthalpies -819.157646 Eh
Sum of electronic and thermal Free Energies -819.227071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5818 -4.2010 -4.4871 7.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3061 -103.1490 -116.3389 -16.4692 -10.4811 10.6687

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