GENERAL INFO

Title: 000092068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 1 Cl 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: -1129.09222281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 3.3598 -0.1303 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8929 -117.6545 -120.4005 -26.0036 0.3802 -0.3452

JOB |

Energies

Energy Value Units
SCF Done: -1129.09224492 Eh
Zero-point correction 0.282655 Eh
Thermal correction to Energy 0.301927 Eh
Thermal correction to Enthalpy 0.302871 Eh
Thermal correction to Gibbs Free Energy 0.230787 Eh
Sum of electronic and zero-point Energies -1128.809590 Eh
Sum of electronic and thermal Energies -1128.790318 Eh
Sum of electronic and thermal Enthalpies -1128.789374 Eh
Sum of electronic and thermal Free Energies -1128.861458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4755 -3.5000 0.0083 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9912 -112.8577 -120.4111 28.5956 -0.0098 -0.0195

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