GENERAL INFO

Title: 000196017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118409
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: -1122.64315420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4580 -1.8337 1.5294 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0649 -141.2430 -110.3418 -6.3061 2.2751 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -1122.64326437 Eh
Zero-point correction 0.293825 Eh
Thermal correction to Energy 0.314219 Eh
Thermal correction to Enthalpy 0.315163 Eh
Thermal correction to Gibbs Free Energy 0.244836 Eh
Sum of electronic and zero-point Energies -1122.349440 Eh
Sum of electronic and thermal Energies -1122.329046 Eh
Sum of electronic and thermal Enthalpies -1122.328102 Eh
Sum of electronic and thermal Free Energies -1122.398428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1588 -2.3675 -0.5312 2.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6144 -134.6691 -118.2277 2.0473 1.2000 14.1516

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