GENERAL INFO

Title: 000184167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 7
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: -1047.42573182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3348 2.0611 -0.5224 2.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1039 -120.7264 -115.4195 6.8577 -8.9876 -10.2324

JOB |

Energies

Energy Value Units
SCF Done: -1047.42572524 Eh
Zero-point correction 0.286816 Eh
Thermal correction to Energy 0.307324 Eh
Thermal correction to Enthalpy 0.308268 Eh
Thermal correction to Gibbs Free Energy 0.237744 Eh
Sum of electronic and zero-point Energies -1047.138909 Eh
Sum of electronic and thermal Energies -1047.118401 Eh
Sum of electronic and thermal Enthalpies -1047.117457 Eh
Sum of electronic and thermal Free Energies -1047.187982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3775 2.0162 0.5830 2.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2653 -120.0106 -116.1637 -7.4572 -7.8474 10.6102

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