GENERAL INFO

Title: 000022211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1068.69547133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3706 2.0826 1.1742 2.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2473 -86.6172 -92.1937 7.0438 -0.9382 5.4181

JOB |

Energies

Energy Value Units
SCF Done: -1068.69551400 Eh
Zero-point correction 0.191989 Eh
Thermal correction to Energy 0.205898 Eh
Thermal correction to Enthalpy 0.206842 Eh
Thermal correction to Gibbs Free Energy 0.147902 Eh
Sum of electronic and zero-point Energies -1068.503525 Eh
Sum of electronic and thermal Energies -1068.489616 Eh
Sum of electronic and thermal Enthalpies -1068.488672 Eh
Sum of electronic and thermal Free Energies -1068.547612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1655 -2.2517 -1.0795 2.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2167 -84.1571 -92.4921 -7.0909 2.7427 4.9100

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