GENERAL INFO

Title: 000097222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1065.11161009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8731 1.9429 -0.3708 8.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9832 -98.6480 -87.0579 -10.8511 -0.0577 0.5624

JOB |

Energies

Energy Value Units
SCF Done: -1065.11161424 Eh
Zero-point correction 0.123700 Eh
Thermal correction to Energy 0.134925 Eh
Thermal correction to Enthalpy 0.135869 Eh
Thermal correction to Gibbs Free Energy 0.085619 Eh
Sum of electronic and zero-point Energies -1064.987914 Eh
Sum of electronic and thermal Energies -1064.976689 Eh
Sum of electronic and thermal Enthalpies -1064.975745 Eh
Sum of electronic and thermal Free Energies -1065.025995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4521 -3.2200 0.0025 8.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2203 -102.4539 -87.0399 6.8984 -0.0030 -0.0062

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