GENERAL INFO

Title: 000121355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -742.665510471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3263 -1.1733 -4.7906 4.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4358 -72.0175 -87.3697 -4.0700 3.0649 -4.0445

JOB |

Energies

Energy Value Units
SCF Done: -742.665494644 Eh
Zero-point correction 0.211344 Eh
Thermal correction to Energy 0.227224 Eh
Thermal correction to Enthalpy 0.228168 Eh
Thermal correction to Gibbs Free Energy 0.164425 Eh
Sum of electronic and zero-point Energies -742.454150 Eh
Sum of electronic and thermal Energies -742.438271 Eh
Sum of electronic and thermal Enthalpies -742.437327 Eh
Sum of electronic and thermal Free Energies -742.501070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4987 0.1742 -4.9148 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9110 -70.4775 -88.9007 -3.6619 -1.8163 0.7655

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