GENERAL INFO

Title: 000191996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 1 O 3
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: -1089.72982298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2556 1.9692 1.4760 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7923 -86.5554 -87.1985 9.4636 3.1092 -4.0711

JOB |

Energies

Energy Value Units
SCF Done: -1089.72983292 Eh
Zero-point correction 0.199910 Eh
Thermal correction to Energy 0.214417 Eh
Thermal correction to Enthalpy 0.215361 Eh
Thermal correction to Gibbs Free Energy 0.158916 Eh
Sum of electronic and zero-point Energies -1089.529923 Eh
Sum of electronic and thermal Energies -1089.515416 Eh
Sum of electronic and thermal Enthalpies -1089.514472 Eh
Sum of electronic and thermal Free Energies -1089.570917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7957 2.0189 1.1879 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3454 -82.2816 -85.9187 8.2052 2.4691 -3.0268

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