GENERAL INFO

Title: 000272533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O3
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: -726.050990910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4088 -4.3399 0.3843 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4219 -87.9622 -91.6243 3.3765 -1.8316 0.8218

JOB |

Energies

Energy Value Units
SCF Done: -726.050959596 Eh
Zero-point correction 0.278933 Eh
Thermal correction to Energy 0.294180 Eh
Thermal correction to Enthalpy 0.295124 Eh
Thermal correction to Gibbs Free Energy 0.236410 Eh
Sum of electronic and zero-point Energies -725.772026 Eh
Sum of electronic and thermal Energies -725.756780 Eh
Sum of electronic and thermal Enthalpies -725.755835 Eh
Sum of electronic and thermal Free Energies -725.814549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4034 4.3086 -0.6594 4.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5480 -89.2619 -90.9818 4.2502 1.2548 -2.0471

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