GENERAL INFO

Title: 000122983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -802.372911439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 2.4575 -6.0795 6.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1987 -95.8255 -110.9273 -3.4750 1.6530 4.8695

JOB |

Energies

Energy Value Units
SCF Done: -802.372936302 Eh
Zero-point correction 0.299462 Eh
Thermal correction to Energy 0.318471 Eh
Thermal correction to Enthalpy 0.319415 Eh
Thermal correction to Gibbs Free Energy 0.248832 Eh
Sum of electronic and zero-point Energies -802.073474 Eh
Sum of electronic and thermal Energies -802.054465 Eh
Sum of electronic and thermal Enthalpies -802.053521 Eh
Sum of electronic and thermal Free Energies -802.124105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 4.2644 -5.0354 6.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3830 -100.2669 -107.5850 -3.0663 0.2193 8.2343

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