GENERAL INFO

Title: 000242583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO5
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: -1048.23588126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7895 -3.9075 3.6589 7.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1411 -124.8284 -135.2564 17.7932 -4.0475 1.1311

JOB |

Energies

Energy Value Units
SCF Done: -1048.23589193 Eh
Zero-point correction 0.279452 Eh
Thermal correction to Energy 0.299539 Eh
Thermal correction to Enthalpy 0.300483 Eh
Thermal correction to Gibbs Free Energy 0.228808 Eh
Sum of electronic and zero-point Energies -1047.956439 Eh
Sum of electronic and thermal Energies -1047.936353 Eh
Sum of electronic and thermal Enthalpies -1047.935409 Eh
Sum of electronic and thermal Free Energies -1048.007084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5233 5.5803 0.0804 7.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6525 -128.8931 -129.1368 -15.6424 -9.6092 6.1163

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