GENERAL INFO

Title: 000143584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 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: -1014.64476554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6226 3.9929 -0.0001 4.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8332 -79.8729 -84.6476 2.1523 0.0011 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1014.64478232 Eh
Zero-point correction 0.195179 Eh
Thermal correction to Energy 0.208414 Eh
Thermal correction to Enthalpy 0.209358 Eh
Thermal correction to Gibbs Free Energy 0.154314 Eh
Sum of electronic and zero-point Energies -1014.449603 Eh
Sum of electronic and thermal Energies -1014.436369 Eh
Sum of electronic and thermal Enthalpies -1014.435425 Eh
Sum of electronic and thermal Free Energies -1014.490468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7684 3.9304 -0.0001 4.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7977 -80.0801 -84.6479 3.1077 0.0020 -0.0024

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