GENERAL INFO

Title: 000002718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 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: -1088.34738246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -0.7116 1.5243 1.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2341 -78.9711 -101.3156 5.3730 4.8519 1.0104

JOB |

Energies

Energy Value Units
SCF Done: -1088.34744112 Eh
Zero-point correction 0.163296 Eh
Thermal correction to Energy 0.176281 Eh
Thermal correction to Enthalpy 0.177225 Eh
Thermal correction to Gibbs Free Energy 0.122814 Eh
Sum of electronic and zero-point Energies -1088.184145 Eh
Sum of electronic and thermal Energies -1088.171160 Eh
Sum of electronic and thermal Enthalpies -1088.170216 Eh
Sum of electronic and thermal Free Energies -1088.224627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 0.6227 -1.5661 1.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4879 -76.4952 -101.1840 -3.6911 -4.8273 0.4267

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