GENERAL INFO

Title: 000030564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Br 1 Cl 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: -1171.71414095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3888 2.1405 1.0593 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3061 -140.9487 -128.2155 -2.8727 7.4592 0.8486

JOB |

Energies

Energy Value Units
SCF Done: -1171.71408514 Eh
Zero-point correction 0.361459 Eh
Thermal correction to Energy 0.383772 Eh
Thermal correction to Enthalpy 0.384716 Eh
Thermal correction to Gibbs Free Energy 0.304188 Eh
Sum of electronic and zero-point Energies -1171.352626 Eh
Sum of electronic and thermal Energies -1171.330313 Eh
Sum of electronic and thermal Enthalpies -1171.329369 Eh
Sum of electronic and thermal Free Energies -1171.409897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3823 -2.3341 0.5145 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9690 -136.9249 -128.7895 -1.0987 -7.4849 -4.0711

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