GENERAL INFO

Title: 000112840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 5
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: -1086.33981619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7014 0.1789 0.9848 6.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3864 -133.9785 -137.1796 -18.2269 7.2139 0.4726

JOB |

Energies

Energy Value Units
SCF Done: -1086.33978107 Eh
Zero-point correction 0.287010 Eh
Thermal correction to Energy 0.307123 Eh
Thermal correction to Enthalpy 0.308067 Eh
Thermal correction to Gibbs Free Energy 0.237400 Eh
Sum of electronic and zero-point Energies -1086.052771 Eh
Sum of electronic and thermal Energies -1086.032658 Eh
Sum of electronic and thermal Enthalpies -1086.031714 Eh
Sum of electronic and thermal Free Energies -1086.102381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6991 0.0585 1.0133 6.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8625 -133.0412 -137.0547 -19.7806 -6.0378 -0.4823

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