GENERAL INFO

Title: 000235525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O2
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: -1068.72908549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5491 -7.2102 -1.0113 7.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0647 -87.4168 -92.7602 -1.3945 0.7049 1.0975

JOB |

Energies

Energy Value Units
SCF Done: -1068.72913159 Eh
Zero-point correction 0.190559 Eh
Thermal correction to Energy 0.204521 Eh
Thermal correction to Enthalpy 0.205465 Eh
Thermal correction to Gibbs Free Energy 0.149671 Eh
Sum of electronic and zero-point Energies -1068.538573 Eh
Sum of electronic and thermal Energies -1068.524611 Eh
Sum of electronic and thermal Enthalpies -1068.523667 Eh
Sum of electronic and thermal Free Energies -1068.579461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3664 7.4343 0.0030 7.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1641 -84.3429 -92.9887 -0.5635 -0.0461 0.0219

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