GENERAL INFO

Title: 000125273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1350.94040419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9314 5.3528 -2.5304 6.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9039 -162.0099 -155.5864 7.1516 -19.1123 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -1350.94042810 Eh
Zero-point correction 0.326853 Eh
Thermal correction to Energy 0.350799 Eh
Thermal correction to Enthalpy 0.351743 Eh
Thermal correction to Gibbs Free Energy 0.272515 Eh
Sum of electronic and zero-point Energies -1350.613575 Eh
Sum of electronic and thermal Energies -1350.589630 Eh
Sum of electronic and thermal Enthalpies -1350.588685 Eh
Sum of electronic and thermal Free Energies -1350.667913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0179 -5.8761 0.1427 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9327 -159.6287 -157.5867 16.0240 15.3253 1.6727

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