GENERAL INFO

Title: 000056213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 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: -819.382075965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9000 9.4442 -1.5757 10.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1182 -106.4109 -102.4737 1.1338 5.6659 4.7618

JOB |

Energies

Energy Value Units
SCF Done: -819.382093639 Eh
Zero-point correction 0.295445 Eh
Thermal correction to Energy 0.314877 Eh
Thermal correction to Enthalpy 0.315821 Eh
Thermal correction to Gibbs Free Energy 0.245692 Eh
Sum of electronic and zero-point Energies -819.086649 Eh
Sum of electronic and thermal Energies -819.067216 Eh
Sum of electronic and thermal Enthalpies -819.066272 Eh
Sum of electronic and thermal Free Energies -819.136402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5647 9.8733 0.3910 10.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5741 -109.7785 -101.7380 -2.6764 5.1116 2.5189

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