GENERAL INFO

Title: 000044784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28554
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: -763.266990022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0321 1.8348 2.7435 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6982 -90.4332 -91.0883 -7.3849 2.3509 7.9870

JOB |

Energies

Energy Value Units
SCF Done: -763.266995915 Eh
Zero-point correction 0.275119 Eh
Thermal correction to Energy 0.293302 Eh
Thermal correction to Enthalpy 0.294246 Eh
Thermal correction to Gibbs Free Energy 0.226460 Eh
Sum of electronic and zero-point Energies -762.991877 Eh
Sum of electronic and thermal Energies -762.973694 Eh
Sum of electronic and thermal Enthalpies -762.972749 Eh
Sum of electronic and thermal Free Energies -763.040536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1242 -1.7377 -2.7704 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9734 -90.3528 -90.6505 7.6745 -1.9826 8.2474

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