GENERAL INFO

Title: 000269047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163948
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: -1162.19141355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6250 2.9512 0.0287 6.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2895 -135.0765 -148.7217 -20.6890 4.3852 -7.8206

JOB |

Energies

Energy Value Units
SCF Done: -1162.19143670 Eh
Zero-point correction 0.284558 Eh
Thermal correction to Energy 0.304650 Eh
Thermal correction to Enthalpy 0.305594 Eh
Thermal correction to Gibbs Free Energy 0.232991 Eh
Sum of electronic and zero-point Energies -1161.906878 Eh
Sum of electronic and thermal Energies -1161.886787 Eh
Sum of electronic and thermal Enthalpies -1161.885843 Eh
Sum of electronic and thermal Free Energies -1161.958446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6393 2.7614 0.9597 6.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1255 -131.8869 -152.1647 -21.3552 -3.6279 -1.1140

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