GENERAL INFO

Title: 000188473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 3 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: -886.734186301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6199 4.3585 -1.9099 4.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0807 -169.9940 -153.7235 -2.9359 -4.0383 -11.3626

JOB |

Energies

Energy Value Units
SCF Done: -886.734188022 Eh
Zero-point correction 0.321718 Eh
Thermal correction to Energy 0.346440 Eh
Thermal correction to Enthalpy 0.347385 Eh
Thermal correction to Gibbs Free Energy 0.262874 Eh
Sum of electronic and zero-point Energies -886.412470 Eh
Sum of electronic and thermal Energies -886.387748 Eh
Sum of electronic and thermal Enthalpies -886.386803 Eh
Sum of electronic and thermal Free Energies -886.471314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5742 4.4097 1.8040 4.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9985 -159.1850 -154.8445 1.8206 -3.9395 13.2046

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