GENERAL INFO

Title: 000065268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38581
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: -763.134108323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -0.1168 4.7567 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2032 -90.1993 -90.6715 -18.2478 -0.3951 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -763.134120542 Eh
Zero-point correction 0.272818 Eh
Thermal correction to Energy 0.291177 Eh
Thermal correction to Enthalpy 0.292121 Eh
Thermal correction to Gibbs Free Energy 0.222866 Eh
Sum of electronic and zero-point Energies -762.861303 Eh
Sum of electronic and thermal Energies -762.842944 Eh
Sum of electronic and thermal Enthalpies -762.842000 Eh
Sum of electronic and thermal Free Energies -762.911254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 4.7578 -0.0690 4.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3967 -90.0989 -92.0056 0.3364 19.9588 -0.0263

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