GENERAL INFO

Title: 000039960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 N 1 O 3
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: -1815.55309742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9225 -2.5809 -0.0550 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1951 -144.7862 -138.3025 6.3372 1.1178 -2.6368

JOB |

Energies

Energy Value Units
SCF Done: -1815.55310582 Eh
Zero-point correction 0.231668 Eh
Thermal correction to Energy 0.251162 Eh
Thermal correction to Enthalpy 0.252106 Eh
Thermal correction to Gibbs Free Energy 0.180442 Eh
Sum of electronic and zero-point Energies -1815.321438 Eh
Sum of electronic and thermal Energies -1815.301944 Eh
Sum of electronic and thermal Enthalpies -1815.301000 Eh
Sum of electronic and thermal Free Energies -1815.372663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9077 -2.5977 -0.0368 3.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6021 -144.3614 -138.1076 7.9910 1.1282 -2.2854

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