GENERAL INFO

Title: 000281451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175870
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: -1162.21917538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7238 -0.4649 0.2551 1.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5671 -134.7961 -146.9196 1.4944 -1.0091 -11.4121

JOB |

Energies

Energy Value Units
SCF Done: -1162.21922197 Eh
Zero-point correction 0.285719 Eh
Thermal correction to Energy 0.304803 Eh
Thermal correction to Enthalpy 0.305747 Eh
Thermal correction to Gibbs Free Energy 0.236414 Eh
Sum of electronic and zero-point Energies -1161.933503 Eh
Sum of electronic and thermal Energies -1161.914419 Eh
Sum of electronic and thermal Enthalpies -1161.913475 Eh
Sum of electronic and thermal Free Energies -1161.982808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6915 -0.6272 0.0199 1.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3381 -128.1469 -153.7807 -1.8295 -0.1527 0.1192

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