GENERAL INFO

Title: 000273245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170688
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: -1200.39745236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6109 -6.2080 -1.2337 7.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7242 -150.9701 -153.6800 5.1436 0.1513 3.1391

JOB |

Energies

Energy Value Units
SCF Done: -1200.39743135 Eh
Zero-point correction 0.302670 Eh
Thermal correction to Energy 0.325513 Eh
Thermal correction to Enthalpy 0.326457 Eh
Thermal correction to Gibbs Free Energy 0.247390 Eh
Sum of electronic and zero-point Energies -1200.094762 Eh
Sum of electronic and thermal Energies -1200.071919 Eh
Sum of electronic and thermal Enthalpies -1200.070975 Eh
Sum of electronic and thermal Free Energies -1200.150042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4815 6.3677 0.6573 7.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4833 -150.0521 -154.2235 -4.3898 1.0109 2.9537

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