GENERAL INFO

Title: 000128707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.282436828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0514 3.9968 -1.2408 8.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8326 -63.1300 -82.0570 9.4112 -3.8293 1.6773

JOB |

Energies

Energy Value Units
SCF Done: -708.282375438 Eh
Zero-point correction 0.271901 Eh
Thermal correction to Energy 0.287429 Eh
Thermal correction to Enthalpy 0.288373 Eh
Thermal correction to Gibbs Free Energy 0.229754 Eh
Sum of electronic and zero-point Energies -708.010475 Eh
Sum of electronic and thermal Energies -707.994947 Eh
Sum of electronic and thermal Enthalpies -707.994003 Eh
Sum of electronic and thermal Free Energies -708.052621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4636 -4.1747 1.2414 7.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9819 -62.7037 -81.6852 -9.7504 4.7935 1.8171

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