GENERAL INFO

Title: 000184130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1122.53896405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8124 1.6667 -2.7198 3.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5412 -130.8297 -137.6837 -4.8965 2.4820 2.6977

JOB |

Energies

Energy Value Units
SCF Done: -1122.53898829 Eh
Zero-point correction 0.291553 Eh
Thermal correction to Energy 0.311922 Eh
Thermal correction to Enthalpy 0.312866 Eh
Thermal correction to Gibbs Free Energy 0.243564 Eh
Sum of electronic and zero-point Energies -1122.247435 Eh
Sum of electronic and thermal Energies -1122.227066 Eh
Sum of electronic and thermal Enthalpies -1122.226122 Eh
Sum of electronic and thermal Free Energies -1122.295425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6716 -2.2695 2.2873 3.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5716 -133.1709 -135.1205 5.0075 -4.3985 3.6031

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