GENERAL INFO

Title: 000073604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 6
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: -972.292227918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8319 0.1774 -1.1375 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9985 -109.6392 -112.7019 20.7761 -3.3881 -10.9652

JOB |

Energies

Energy Value Units
SCF Done: -972.292292264 Eh
Zero-point correction 0.282672 Eh
Thermal correction to Energy 0.302095 Eh
Thermal correction to Enthalpy 0.303039 Eh
Thermal correction to Gibbs Free Energy 0.234198 Eh
Sum of electronic and zero-point Energies -972.009620 Eh
Sum of electronic and thermal Energies -971.990197 Eh
Sum of electronic and thermal Enthalpies -971.989253 Eh
Sum of electronic and thermal Free Energies -972.058095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9231 -0.1242 -1.0728 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8775 -113.6016 -113.5775 19.0125 2.2688 9.2181

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