GENERAL INFO

Title: 000009376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1016.80467023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5998 0.5649 0.6379 4.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1230 -93.5001 -88.5793 0.5487 4.5164 -2.1773

JOB |

Energies

Energy Value Units
SCF Done: -1016.80466391 Eh
Zero-point correction 0.228141 Eh
Thermal correction to Energy 0.242463 Eh
Thermal correction to Enthalpy 0.243407 Eh
Thermal correction to Gibbs Free Energy 0.181144 Eh
Sum of electronic and zero-point Energies -1016.576523 Eh
Sum of electronic and thermal Energies -1016.562201 Eh
Sum of electronic and thermal Enthalpies -1016.561256 Eh
Sum of electronic and thermal Free Energies -1016.623520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 -0.9404 -0.7730 4.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1741 -93.5185 -88.6419 0.7451 -4.4153 -2.1107

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