GENERAL INFO

Title: 000085202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -979.072273592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1010 0.0533 -0.0080 1.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6631 -106.4143 -101.0594 13.3618 -0.2224 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -979.072273559 Eh
Zero-point correction 0.288782 Eh
Thermal correction to Energy 0.307095 Eh
Thermal correction to Enthalpy 0.308039 Eh
Thermal correction to Gibbs Free Energy 0.236885 Eh
Sum of electronic and zero-point Energies -978.783491 Eh
Sum of electronic and thermal Energies -978.765178 Eh
Sum of electronic and thermal Enthalpies -978.764234 Eh
Sum of electronic and thermal Free Energies -978.835389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1010 -0.0538 0.0050 1.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2831 -106.4458 -101.0587 -13.6572 0.0300 0.0019

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