GENERAL INFO

Title: 000148966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1274.79136859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0684 -0.7451 -7.1526 7.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5356 -137.2986 -157.8896 -7.8263 -4.4054 9.8681

JOB |

Energies

Energy Value Units
SCF Done: -1274.79134008 Eh
Zero-point correction 0.314038 Eh
Thermal correction to Energy 0.336757 Eh
Thermal correction to Enthalpy 0.337701 Eh
Thermal correction to Gibbs Free Energy 0.261054 Eh
Sum of electronic and zero-point Energies -1274.477302 Eh
Sum of electronic and thermal Energies -1274.454583 Eh
Sum of electronic and thermal Enthalpies -1274.453639 Eh
Sum of electronic and thermal Free Energies -1274.530287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3571 -0.3526 -7.0523 7.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6418 -138.3409 -157.0749 -8.2976 -1.8238 11.0147

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