GENERAL INFO

Title: 000190035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4
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: -723.901038671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1800 -5.8879 0.2704 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9592 -91.5393 -87.4171 -0.4704 9.0345 0.7046

JOB |

Energies

Energy Value Units
SCF Done: -723.901057301 Eh
Zero-point correction 0.244338 Eh
Thermal correction to Energy 0.260327 Eh
Thermal correction to Enthalpy 0.261271 Eh
Thermal correction to Gibbs Free Energy 0.201081 Eh
Sum of electronic and zero-point Energies -723.656719 Eh
Sum of electronic and thermal Energies -723.640730 Eh
Sum of electronic and thermal Enthalpies -723.639786 Eh
Sum of electronic and thermal Free Energies -723.699976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 -5.8760 0.4543 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2082 -91.7346 -87.2804 -0.1363 9.1004 1.2663

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