GENERAL INFO

Title: 000277762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO6
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: -972.353603579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2196 0.9546 -1.9976 3.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4723 -128.6241 -104.1743 1.1845 -22.6572 3.4936

JOB |

Energies

Energy Value Units
SCF Done: -972.353632459 Eh
Zero-point correction 0.285762 Eh
Thermal correction to Energy 0.304290 Eh
Thermal correction to Enthalpy 0.305234 Eh
Thermal correction to Gibbs Free Energy 0.239317 Eh
Sum of electronic and zero-point Energies -972.067871 Eh
Sum of electronic and thermal Energies -972.049342 Eh
Sum of electronic and thermal Enthalpies -972.048398 Eh
Sum of electronic and thermal Free Energies -972.114315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4875 -1.7172 -0.3963 3.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0607 -108.3740 -119.1961 21.1780 8.5519 13.1669

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