GENERAL INFO

Title: 000187180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -727.236722123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2529 4.1803 -4.4328 6.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7708 -108.4314 -90.4102 -2.4027 -4.8803 0.7293

JOB |

Energies

Energy Value Units
SCF Done: -727.236729089 Eh
Zero-point correction 0.294864 Eh
Thermal correction to Energy 0.313662 Eh
Thermal correction to Enthalpy 0.314606 Eh
Thermal correction to Gibbs Free Energy 0.244264 Eh
Sum of electronic and zero-point Energies -726.941865 Eh
Sum of electronic and thermal Energies -726.923067 Eh
Sum of electronic and thermal Enthalpies -726.922123 Eh
Sum of electronic and thermal Free Energies -726.992465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 -3.1579 -5.2327 6.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5442 -108.2798 -93.1073 -1.8461 4.3001 -5.0113

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