GENERAL INFO

Title: 000124180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 N 1 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: -930.249651726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6275 3.1041 0.0083 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4078 -107.9556 -114.4741 22.7377 -0.0049 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -930.249651732 Eh
Zero-point correction 0.184414 Eh
Thermal correction to Energy 0.197505 Eh
Thermal correction to Enthalpy 0.198449 Eh
Thermal correction to Gibbs Free Energy 0.144846 Eh
Sum of electronic and zero-point Energies -930.065238 Eh
Sum of electronic and thermal Energies -930.052146 Eh
Sum of electronic and thermal Enthalpies -930.051202 Eh
Sum of electronic and thermal Free Energies -930.104806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6315 3.0994 0.0083 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8827 -107.9458 -114.4741 23.0113 -0.0044 -0.0129

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