GENERAL INFO

Title: 000229867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O3
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: -765.400087655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2317 -2.8913 -1.1046 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8805 -94.8482 -100.1560 3.4065 3.6692 -1.6696

JOB |

Energies

Energy Value Units
SCF Done: -765.400065163 Eh
Zero-point correction 0.307367 Eh
Thermal correction to Energy 0.324786 Eh
Thermal correction to Enthalpy 0.325730 Eh
Thermal correction to Gibbs Free Energy 0.259015 Eh
Sum of electronic and zero-point Energies -765.092699 Eh
Sum of electronic and thermal Energies -765.075279 Eh
Sum of electronic and thermal Enthalpies -765.074335 Eh
Sum of electronic and thermal Free Energies -765.141050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3100 3.0083 0.1228 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4789 -96.4515 -98.7832 -4.5900 -2.6986 -2.8517

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