GENERAL INFO

Title: 000083648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 O 4
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: -1217.49163169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 1.0565 0.0006 1.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0316 -139.9655 -176.4953 0.0041 6.2642 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1217.49170510 Eh
Zero-point correction 0.299079 Eh
Thermal correction to Energy 0.321198 Eh
Thermal correction to Enthalpy 0.322142 Eh
Thermal correction to Gibbs Free Energy 0.243499 Eh
Sum of electronic and zero-point Energies -1217.192626 Eh
Sum of electronic and thermal Energies -1217.170507 Eh
Sum of electronic and thermal Enthalpies -1217.169563 Eh
Sum of electronic and thermal Free Energies -1217.248206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -1.0570 0.0034 1.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5285 -139.9631 -176.9995 -0.0033 -2.2207 -0.1332

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