GENERAL INFO

Title: 000011784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -970.723402684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3307 -2.0164 0.0073 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8985 -62.6044 -70.3100 -1.8022 0.0243 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -970.723403427 Eh
Zero-point correction 0.093768 Eh
Thermal correction to Energy 0.102298 Eh
Thermal correction to Enthalpy 0.103242 Eh
Thermal correction to Gibbs Free Energy 0.059637 Eh
Sum of electronic and zero-point Energies -970.629636 Eh
Sum of electronic and thermal Energies -970.621106 Eh
Sum of electronic and thermal Enthalpies -970.620162 Eh
Sum of electronic and thermal Free Energies -970.663767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8408 3.0076 0.0073 5.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7062 -63.1601 -70.3099 -5.1254 -0.0248 -0.0076

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