GENERAL INFO

Title: 000258124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO4
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: -1087.28828971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 1.1593 1.3348 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8362 -122.3974 -139.3326 -0.7238 -1.4720 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -1087.28830395 Eh
Zero-point correction 0.293048 Eh
Thermal correction to Energy 0.314548 Eh
Thermal correction to Enthalpy 0.315492 Eh
Thermal correction to Gibbs Free Energy 0.240555 Eh
Sum of electronic and zero-point Energies -1086.995256 Eh
Sum of electronic and thermal Energies -1086.973756 Eh
Sum of electronic and thermal Enthalpies -1086.972812 Eh
Sum of electronic and thermal Free Energies -1087.047749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1209 1.1381 -1.2548 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3739 -122.4515 -139.3552 0.6680 -0.9764 2.6855

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