GENERAL INFO

Title: 000160784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101901
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: -708.291137143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3754 0.8341 -0.9288 17.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
20.9830 -84.3141 -77.1740 -2.9163 -2.8784 -2.7438

JOB |

Energies

Energy Value Units
SCF Done: -708.291105121 Eh
Zero-point correction 0.271005 Eh
Thermal correction to Energy 0.288022 Eh
Thermal correction to Enthalpy 0.288966 Eh
Thermal correction to Gibbs Free Energy 0.222648 Eh
Sum of electronic and zero-point Energies -708.020100 Eh
Sum of electronic and thermal Energies -708.003083 Eh
Sum of electronic and thermal Enthalpies -708.002139 Eh
Sum of electronic and thermal Free Energies -708.068457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8301 0.7426 -1.0840 16.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
16.8549 -85.1358 -76.0736 -4.7204 -2.7775 -0.3337

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