GENERAL INFO

Title: 000189022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -667.671789082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 0.2666 1.8898 2.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8598 -66.8732 -80.1221 5.4589 10.4281 7.9688

JOB |

Energies

Energy Value Units
SCF Done: -667.671801627 Eh
Zero-point correction 0.224234 Eh
Thermal correction to Energy 0.238562 Eh
Thermal correction to Enthalpy 0.239506 Eh
Thermal correction to Gibbs Free Energy 0.183365 Eh
Sum of electronic and zero-point Energies -667.447568 Eh
Sum of electronic and thermal Energies -667.433240 Eh
Sum of electronic and thermal Enthalpies -667.432296 Eh
Sum of electronic and thermal Free Energies -667.488437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3436 -0.3327 1.8242 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7869 -72.8824 -74.9228 2.1871 11.7869 10.2310

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