GENERAL INFO

Title: 000113056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87762
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: -972.242642358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4962 6.1842 -1.4179 9.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2446 -105.8553 -109.0689 6.0022 -12.0148 5.6007

JOB |

Energies

Energy Value Units
SCF Done: -972.242616177 Eh
Zero-point correction 0.283125 Eh
Thermal correction to Energy 0.302874 Eh
Thermal correction to Enthalpy 0.303819 Eh
Thermal correction to Gibbs Free Energy 0.229600 Eh
Sum of electronic and zero-point Energies -971.959492 Eh
Sum of electronic and thermal Energies -971.939742 Eh
Sum of electronic and thermal Enthalpies -971.938798 Eh
Sum of electronic and thermal Free Energies -972.013016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1132 -6.6754 0.7248 9.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4696 -106.0812 -109.1446 -2.5896 13.6205 5.1241

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