GENERAL INFO

Title: 000060480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 3 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: -1539.43077591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8577 -6.7874 0.8763 7.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5888 -157.8068 -149.7490 12.6811 -2.4054 -4.3342

JOB |

Energies

Energy Value Units
SCF Done: -1539.43080724 Eh
Zero-point correction 0.233600 Eh
Thermal correction to Energy 0.253580 Eh
Thermal correction to Enthalpy 0.254524 Eh
Thermal correction to Gibbs Free Energy 0.181598 Eh
Sum of electronic and zero-point Energies -1539.197207 Eh
Sum of electronic and thermal Energies -1539.177227 Eh
Sum of electronic and thermal Enthalpies -1539.176283 Eh
Sum of electronic and thermal Free Energies -1539.249209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7855 -6.7846 -1.1648 7.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0830 -155.3206 -149.4076 -15.1892 -3.2556 4.2717

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