GENERAL INFO

Title: 000278616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO6
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: -1238.71961016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4195 3.0236 -0.7749 7.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0414 -143.1051 -154.8360 2.3005 -6.7058 0.1319

JOB |

Energies

Energy Value Units
SCF Done: -1238.71960587 Eh
Zero-point correction 0.325405 Eh
Thermal correction to Energy 0.347549 Eh
Thermal correction to Enthalpy 0.348493 Eh
Thermal correction to Gibbs Free Energy 0.269205 Eh
Sum of electronic and zero-point Energies -1238.394201 Eh
Sum of electronic and thermal Energies -1238.372057 Eh
Sum of electronic and thermal Enthalpies -1238.371113 Eh
Sum of electronic and thermal Free Energies -1238.450401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4546 3.0212 0.3993 7.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5299 -143.6156 -154.5981 -3.0893 -5.9514 -1.3907

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