GENERAL INFO

Title: 000079712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1126.55924794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7271 -2.0445 3.2406 4.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7061 -90.7165 -95.5464 2.5349 -4.1127 4.7967

JOB |

Energies

Energy Value Units
SCF Done: -1126.55922176 Eh
Zero-point correction 0.183454 Eh
Thermal correction to Energy 0.198042 Eh
Thermal correction to Enthalpy 0.198986 Eh
Thermal correction to Gibbs Free Energy 0.137233 Eh
Sum of electronic and zero-point Energies -1126.375768 Eh
Sum of electronic and thermal Energies -1126.361179 Eh
Sum of electronic and thermal Enthalpies -1126.360235 Eh
Sum of electronic and thermal Free Energies -1126.421989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7676 0.4390 -3.7772 4.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7126 -87.8875 -98.4863 -0.3648 3.1886 1.1623

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