GENERAL INFO

Title: 000056239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1183.85035002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4075 -3.8500 0.2492 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4119 -98.5747 -116.9830 -15.3190 0.9110 -1.2277

JOB |

Energies

Energy Value Units
SCF Done: -1183.85034952 Eh
Zero-point correction 0.217220 Eh
Thermal correction to Energy 0.232210 Eh
Thermal correction to Enthalpy 0.233154 Eh
Thermal correction to Gibbs Free Energy 0.173644 Eh
Sum of electronic and zero-point Energies -1183.633130 Eh
Sum of electronic and thermal Energies -1183.618139 Eh
Sum of electronic and thermal Enthalpies -1183.617195 Eh
Sum of electronic and thermal Free Energies -1183.676705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3285 -3.9465 0.0040 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0769 -98.8723 -117.0630 15.9539 -0.1532 -0.0465

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