GENERAL INFO

Title: 000189635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 O 1
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: -1259.92319545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6136 -0.2061 0.0053 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2185 -110.7479 -128.4276 17.3758 1.7104 1.6295

JOB |

Energies

Energy Value Units
SCF Done: -1259.92320021 Eh
Zero-point correction 0.226760 Eh
Thermal correction to Energy 0.243170 Eh
Thermal correction to Enthalpy 0.244114 Eh
Thermal correction to Gibbs Free Energy 0.179389 Eh
Sum of electronic and zero-point Energies -1259.696440 Eh
Sum of electronic and thermal Energies -1259.680030 Eh
Sum of electronic and thermal Enthalpies -1259.679086 Eh
Sum of electronic and thermal Free Energies -1259.743812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6044 -0.3005 -0.0112 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0352 -109.3836 -128.5753 -17.2480 0.0707 0.0257

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