GENERAL INFO

Title: 000281889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H11NO4
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: -1161.01373811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0665 1.5583 0.0071 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7190 -129.0505 -152.2971 -16.0776 -0.1010 0.1821

JOB |

Energies

Energy Value Units
SCF Done: -1161.01373762 Eh
Zero-point correction 0.262530 Eh
Thermal correction to Energy 0.281951 Eh
Thermal correction to Enthalpy 0.282895 Eh
Thermal correction to Gibbs Free Energy 0.213240 Eh
Sum of electronic and zero-point Energies -1160.751208 Eh
Sum of electronic and thermal Energies -1160.731787 Eh
Sum of electronic and thermal Enthalpies -1160.730843 Eh
Sum of electronic and thermal Free Energies -1160.800498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0487 1.5930 0.0024 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1067 -128.8139 -152.2988 16.0593 0.0003 -0.0076

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