GENERAL INFO

Title: 000152434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -1217.87863216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8099 0.0023 -0.2234 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6227 -154.5033 -121.9091 0.0319 -21.6821 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -1217.87862929 Eh
Zero-point correction 0.326191 Eh
Thermal correction to Energy 0.351009 Eh
Thermal correction to Enthalpy 0.351953 Eh
Thermal correction to Gibbs Free Energy 0.266123 Eh
Sum of electronic and zero-point Energies -1217.552438 Eh
Sum of electronic and thermal Energies -1217.527620 Eh
Sum of electronic and thermal Enthalpies -1217.526676 Eh
Sum of electronic and thermal Free Energies -1217.612506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8117 0.0009 0.1568 6.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3069 -154.5032 -121.4990 -0.0077 21.4189 0.0381

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