GENERAL INFO

Title: 000025529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17539
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: -1408.18432838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1022 -0.4383 0.0028 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1266 -118.5772 -131.1369 -33.3244 -0.0603 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -1408.18427516 Eh
Zero-point correction 0.207597 Eh
Thermal correction to Energy 0.223807 Eh
Thermal correction to Enthalpy 0.224751 Eh
Thermal correction to Gibbs Free Energy 0.164861 Eh
Sum of electronic and zero-point Energies -1407.976678 Eh
Sum of electronic and thermal Energies -1407.960469 Eh
Sum of electronic and thermal Enthalpies -1407.959524 Eh
Sum of electronic and thermal Free Energies -1408.019414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1258 0.3017 0.0060 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1266 -114.2518 -131.1376 -33.0200 -0.0086 0.0223

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