GENERAL INFO

Title: 000081798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -592.510585804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0934 -2.0880 -1.8763 3.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5745 -83.7479 -61.9894 -7.3222 4.9654 0.7899

JOB |

Energies

Energy Value Units
SCF Done: -592.510548815 Eh
Zero-point correction 0.219820 Eh
Thermal correction to Energy 0.233341 Eh
Thermal correction to Enthalpy 0.234285 Eh
Thermal correction to Gibbs Free Energy 0.179798 Eh
Sum of electronic and zero-point Energies -592.290728 Eh
Sum of electronic and thermal Energies -592.277208 Eh
Sum of electronic and thermal Enthalpies -592.276264 Eh
Sum of electronic and thermal Free Energies -592.330751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3260 -1.6771 -2.0106 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6918 -81.7867 -62.0143 -9.7813 4.3362 -1.3638

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