GENERAL INFO

Title: 000281483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO5
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: -1163.57101800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0299 -0.7970 2.4969 6.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8411 -144.0026 -144.7536 18.1797 7.2986 0.9613

JOB |

Energies

Energy Value Units
SCF Done: -1163.57106466 Eh
Zero-point correction 0.321367 Eh
Thermal correction to Energy 0.343117 Eh
Thermal correction to Enthalpy 0.344061 Eh
Thermal correction to Gibbs Free Energy 0.267265 Eh
Sum of electronic and zero-point Energies -1163.249698 Eh
Sum of electronic and thermal Energies -1163.227948 Eh
Sum of electronic and thermal Enthalpies -1163.227004 Eh
Sum of electronic and thermal Free Energies -1163.303799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0345 -0.9576 2.4292 6.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7590 -143.6439 -144.5455 17.0575 8.9585 1.4494

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