GENERAL INFO

Title: 000237151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Br2O
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: -915.412578104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4883 2.5123 1.3410 3.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2617 -155.9600 -171.8602 3.3934 -5.0856 3.5295

JOB |

Energies

Energy Value Units
SCF Done: -915.412605863 Eh
Zero-point correction 0.389222 Eh
Thermal correction to Energy 0.414995 Eh
Thermal correction to Enthalpy 0.415940 Eh
Thermal correction to Gibbs Free Energy 0.329198 Eh
Sum of electronic and zero-point Energies -915.023384 Eh
Sum of electronic and thermal Energies -914.997610 Eh
Sum of electronic and thermal Enthalpies -914.996666 Eh
Sum of electronic and thermal Free Energies -915.083408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2748 -1.7919 -2.3430 3.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3364 -162.6029 -165.9350 -0.4079 2.6037 9.0368

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