GENERAL INFO

Title: 000152661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 O 1
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: -939.459891225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9128 -0.9275 -0.4849 5.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7119 -76.1758 -76.4910 0.8922 0.6315 5.1351

JOB |

Energies

Energy Value Units
SCF Done: -939.459892751 Eh
Zero-point correction 0.192119 Eh
Thermal correction to Energy 0.204725 Eh
Thermal correction to Enthalpy 0.205669 Eh
Thermal correction to Gibbs Free Energy 0.152513 Eh
Sum of electronic and zero-point Energies -939.267774 Eh
Sum of electronic and thermal Energies -939.255168 Eh
Sum of electronic and thermal Enthalpies -939.254223 Eh
Sum of electronic and thermal Free Energies -939.307380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9066 1.0451 -0.2545 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2771 -75.5571 -77.0941 0.5634 -0.3467 -5.1519

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