GENERAL INFO

Title: 000184891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 6
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: -1162.66765819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8978 6.8338 -1.4814 8.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3656 -152.4350 -140.2853 2.8367 10.6610 -0.9621

JOB |

Energies

Energy Value Units
SCF Done: -1162.66766156 Eh
Zero-point correction 0.314042 Eh
Thermal correction to Energy 0.334527 Eh
Thermal correction to Enthalpy 0.335471 Eh
Thermal correction to Gibbs Free Energy 0.265761 Eh
Sum of electronic and zero-point Energies -1162.353619 Eh
Sum of electronic and thermal Energies -1162.333134 Eh
Sum of electronic and thermal Enthalpies -1162.332190 Eh
Sum of electronic and thermal Free Energies -1162.401900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9078 -6.8386 1.4320 8.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2230 -152.1556 -140.6813 -3.3422 -10.3241 -0.9661

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