GENERAL INFO

Title: 000126668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 9
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: -1350.04482645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2324 0.3674 -0.4294 8.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1085 -150.4934 -149.7343 0.2835 -12.7755 -7.0079

JOB |

Energies

Energy Value Units
SCF Done: -1350.04479691 Eh
Zero-point correction 0.321140 Eh
Thermal correction to Energy 0.345083 Eh
Thermal correction to Enthalpy 0.346027 Eh
Thermal correction to Gibbs Free Energy 0.267837 Eh
Sum of electronic and zero-point Energies -1349.723657 Eh
Sum of electronic and thermal Energies -1349.699714 Eh
Sum of electronic and thermal Enthalpies -1349.698770 Eh
Sum of electronic and thermal Free Energies -1349.776960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2185 -0.6651 0.3263 8.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2244 -150.8423 -149.7561 0.6159 12.3146 -7.4400

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