GENERAL INFO

Title: 000029068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 2
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: -1143.62782757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 -0.1670 -2.0511 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8084 -102.0501 -93.3116 1.9532 -7.2288 4.8850

JOB |

Energies

Energy Value Units
SCF Done: -1143.62784002 Eh
Zero-point correction 0.181057 Eh
Thermal correction to Energy 0.194182 Eh
Thermal correction to Enthalpy 0.195127 Eh
Thermal correction to Gibbs Free Energy 0.138871 Eh
Sum of electronic and zero-point Energies -1143.446783 Eh
Sum of electronic and thermal Energies -1143.433658 Eh
Sum of electronic and thermal Enthalpies -1143.432713 Eh
Sum of electronic and thermal Free Energies -1143.488969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1916 0.0133 2.0706 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1875 -102.8858 -93.1599 -3.3231 -7.9592 -4.8068

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