GENERAL INFO

Title: 000191965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 5
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: -784.585995388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2869 3.4000 1.0257 7.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1792 -77.6727 -81.0712 -2.7766 -9.2719 3.3087

JOB |

Energies

Energy Value Units
SCF Done: -784.586008943 Eh
Zero-point correction 0.299962 Eh
Thermal correction to Energy 0.316644 Eh
Thermal correction to Enthalpy 0.317588 Eh
Thermal correction to Gibbs Free Energy 0.257347 Eh
Sum of electronic and zero-point Energies -784.286047 Eh
Sum of electronic and thermal Energies -784.269365 Eh
Sum of electronic and thermal Enthalpies -784.268421 Eh
Sum of electronic and thermal Free Energies -784.328662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4359 -3.1777 1.7099 7.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3925 -78.3726 -79.6791 -2.0165 9.3987 -4.1550

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