GENERAL INFO

Title: 000050623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 N 1 O 5
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: -1427.85430261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8951 4.3026 -1.4531 6.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2804 -119.3996 -126.8379 2.4693 -3.3723 -7.7186

JOB |

Energies

Energy Value Units
SCF Done: -1427.85429066 Eh
Zero-point correction 0.191375 Eh
Thermal correction to Energy 0.209663 Eh
Thermal correction to Enthalpy 0.210608 Eh
Thermal correction to Gibbs Free Energy 0.142687 Eh
Sum of electronic and zero-point Energies -1427.662916 Eh
Sum of electronic and thermal Energies -1427.644627 Eh
Sum of electronic and thermal Enthalpies -1427.643683 Eh
Sum of electronic and thermal Free Energies -1427.711603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0303 -4.3814 -0.2787 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2494 -115.8525 -131.0786 -5.3647 2.2504 -3.4932

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