GENERAL INFO

Title: 000273246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO5
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: -1200.39807902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1293 3.7918 1.1250 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7647 -146.7810 -153.7247 15.3252 1.0137 3.0532

JOB |

Energies

Energy Value Units
SCF Done: -1200.39805292 Eh
Zero-point correction 0.302797 Eh
Thermal correction to Energy 0.325591 Eh
Thermal correction to Enthalpy 0.326535 Eh
Thermal correction to Gibbs Free Energy 0.247678 Eh
Sum of electronic and zero-point Energies -1200.095256 Eh
Sum of electronic and thermal Energies -1200.072462 Eh
Sum of electronic and thermal Enthalpies -1200.071518 Eh
Sum of electronic and thermal Free Energies -1200.150375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0600 3.9661 0.7885 6.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1557 -145.4236 -154.2459 15.6345 -0.2509 2.6489

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