GENERAL INFO

Title: 000149413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84118
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: -939.387047095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8586 3.4065 -2.0830 4.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4748 -74.7467 -79.4188 -8.3235 6.0964 -0.0303

JOB |

Energies

Energy Value Units
SCF Done: -939.387008885 Eh
Zero-point correction 0.191568 Eh
Thermal correction to Energy 0.203673 Eh
Thermal correction to Enthalpy 0.204617 Eh
Thermal correction to Gibbs Free Energy 0.153208 Eh
Sum of electronic and zero-point Energies -939.195441 Eh
Sum of electronic and thermal Energies -939.183336 Eh
Sum of electronic and thermal Enthalpies -939.182392 Eh
Sum of electronic and thermal Free Energies -939.233801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8617 2.8532 2.7918 4.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9561 -74.8758 -79.4045 7.5396 8.6170 0.9987

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