GENERAL INFO

Title: 000222169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO4
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: -1162.25162204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4241 1.1099 -0.7617 1.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3386 -143.0320 -150.8017 13.2111 9.7745 3.2918

JOB |

Energies

Energy Value Units
SCF Done: -1162.25161775 Eh
Zero-point correction 0.285560 Eh
Thermal correction to Energy 0.305724 Eh
Thermal correction to Enthalpy 0.306668 Eh
Thermal correction to Gibbs Free Energy 0.235785 Eh
Sum of electronic and zero-point Energies -1161.966058 Eh
Sum of electronic and thermal Energies -1161.945894 Eh
Sum of electronic and thermal Enthalpies -1161.944950 Eh
Sum of electronic and thermal Free Energies -1162.015833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 -0.9515 0.9275 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5742 -142.2399 -152.5054 -14.8557 -5.4083 0.8600

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