GENERAL INFO

Title: 000251694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO5
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: -1162.40761315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -4.0804 2.1883 4.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6076 -134.6369 -152.2251 -0.1182 2.8612 -7.1099

JOB |

Energies

Energy Value Units
SCF Done: -1162.40761236 Eh
Zero-point correction 0.295658 Eh
Thermal correction to Energy 0.318271 Eh
Thermal correction to Enthalpy 0.319216 Eh
Thermal correction to Gibbs Free Energy 0.240866 Eh
Sum of electronic and zero-point Energies -1162.111954 Eh
Sum of electronic and thermal Energies -1162.089341 Eh
Sum of electronic and thermal Enthalpies -1162.088397 Eh
Sum of electronic and thermal Free Energies -1162.166747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2216 4.4310 -1.3248 4.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4130 -131.3919 -154.7134 -0.0049 -0.0093 -2.8322

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