GENERAL INFO

Title: 000158265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 3
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: -1049.33414631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 -7.8605 0.7702 7.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6506 -77.4659 -84.8872 6.4608 -0.6910 -0.6949

JOB |

Energies

Energy Value Units
SCF Done: -1049.33413492 Eh
Zero-point correction 0.149489 Eh
Thermal correction to Energy 0.162652 Eh
Thermal correction to Enthalpy 0.163597 Eh
Thermal correction to Gibbs Free Energy 0.108973 Eh
Sum of electronic and zero-point Energies -1049.184646 Eh
Sum of electronic and thermal Energies -1049.171483 Eh
Sum of electronic and thermal Enthalpies -1049.170538 Eh
Sum of electronic and thermal Free Energies -1049.225162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2458 7.7991 0.0222 7.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3908 -72.2113 -84.9518 5.5460 0.0098 0.0572

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