GENERAL INFO

Title: 000083687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5
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: -876.473641720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8004 -1.5232 -5.5391 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8562 -105.7043 -101.6455 -1.3432 13.1268 -0.4316

JOB |

Energies

Energy Value Units
SCF Done: -876.473644279 Eh
Zero-point correction 0.283267 Eh
Thermal correction to Energy 0.303193 Eh
Thermal correction to Enthalpy 0.304137 Eh
Thermal correction to Gibbs Free Energy 0.232087 Eh
Sum of electronic and zero-point Energies -876.190378 Eh
Sum of electronic and thermal Energies -876.170451 Eh
Sum of electronic and thermal Enthalpies -876.169507 Eh
Sum of electronic and thermal Free Energies -876.241557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0271 1.7636 5.4293 5.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9139 -105.5408 -103.1063 1.2821 -12.8591 -0.4743

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