GENERAL INFO

Title: 000025528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 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: -1408.12377201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3239 -0.6716 0.0060 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9200 -121.9910 -131.4625 -6.6817 0.0011 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1408.12377249 Eh
Zero-point correction 0.206320 Eh
Thermal correction to Energy 0.223788 Eh
Thermal correction to Enthalpy 0.224732 Eh
Thermal correction to Gibbs Free Energy 0.161034 Eh
Sum of electronic and zero-point Energies -1407.917452 Eh
Sum of electronic and thermal Energies -1407.899985 Eh
Sum of electronic and thermal Enthalpies -1407.899041 Eh
Sum of electronic and thermal Free Energies -1407.962739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3612 0.5242 0.0060 2.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4467 -120.9631 -131.4634 -8.6967 0.0002 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License