GENERAL INFO

Title: 000195206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 8
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: -1085.82485616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1507 -2.8418 -3.2763 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8667 -138.2491 -128.9438 -3.8718 -9.0465 -1.8030

JOB |

Energies

Energy Value Units
SCF Done: -1085.82484837 Eh
Zero-point correction 0.308785 Eh
Thermal correction to Energy 0.330684 Eh
Thermal correction to Enthalpy 0.331629 Eh
Thermal correction to Gibbs Free Energy 0.257184 Eh
Sum of electronic and zero-point Energies -1085.516063 Eh
Sum of electronic and thermal Energies -1085.494164 Eh
Sum of electronic and thermal Enthalpies -1085.493220 Eh
Sum of electronic and thermal Free Energies -1085.567665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -2.8431 -3.2733 4.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1193 -138.3800 -128.7961 -2.0935 -9.8163 -2.1614

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