GENERAL INFO

Title: 000099360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 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: -1477.33028376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2984 -1.5299 -2.0973 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2820 -102.0374 -101.1517 9.6952 -2.1250 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -1477.33033434 Eh
Zero-point correction 0.238172 Eh
Thermal correction to Energy 0.254629 Eh
Thermal correction to Enthalpy 0.255573 Eh
Thermal correction to Gibbs Free Energy 0.192616 Eh
Sum of electronic and zero-point Energies -1477.092162 Eh
Sum of electronic and thermal Energies -1477.075706 Eh
Sum of electronic and thermal Enthalpies -1477.074761 Eh
Sum of electronic and thermal Free Energies -1477.137718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4450 -2.2649 0.9557 3.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5335 -99.4930 -102.4418 -4.6818 -8.1696 -1.0440

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