GENERAL INFO

Title: 000117498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -763.257344422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2776 0.2330 0.0304 0.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8277 -91.9456 -88.1196 -4.9346 -14.6610 -16.2148

JOB |

Energies

Energy Value Units
SCF Done: -763.257359811 Eh
Zero-point correction 0.275807 Eh
Thermal correction to Energy 0.293984 Eh
Thermal correction to Enthalpy 0.294929 Eh
Thermal correction to Gibbs Free Energy 0.224872 Eh
Sum of electronic and zero-point Energies -762.981553 Eh
Sum of electronic and thermal Energies -762.963375 Eh
Sum of electronic and thermal Enthalpies -762.962431 Eh
Sum of electronic and thermal Free Energies -763.032488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 -0.2202 0.0403 0.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2427 -90.3921 -90.2892 -3.6097 14.2004 16.9210

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