GENERAL INFO

Title: 000065218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 3
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: -1143.52579414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6204 -4.1988 -2.4306 8.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6514 -168.2205 -144.7313 -17.5550 -4.7973 8.0093

JOB |

Energies

Energy Value Units
SCF Done: -1143.52586255 Eh
Zero-point correction 0.318004 Eh
Thermal correction to Energy 0.340256 Eh
Thermal correction to Enthalpy 0.341201 Eh
Thermal correction to Gibbs Free Energy 0.264839 Eh
Sum of electronic and zero-point Energies -1143.207858 Eh
Sum of electronic and thermal Energies -1143.185606 Eh
Sum of electronic and thermal Enthalpies -1143.184662 Eh
Sum of electronic and thermal Free Energies -1143.261023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9986 -7.1087 -0.9295 8.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2032 -170.1947 -144.5169 11.1326 -12.6886 8.2130

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