GENERAL INFO

Title: 000294093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrF6O2
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: -1185.00283229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8033 -2.3272 1.3251 8.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6312 -124.0071 -125.4692 5.7147 0.0684 3.3580

JOB |

Energies

Energy Value Units
SCF Done: -1185.00279070 Eh
Zero-point correction 0.163213 Eh
Thermal correction to Energy 0.182084 Eh
Thermal correction to Enthalpy 0.183028 Eh
Thermal correction to Gibbs Free Energy 0.113598 Eh
Sum of electronic and zero-point Energies -1184.839577 Eh
Sum of electronic and thermal Energies -1184.820707 Eh
Sum of electronic and thermal Enthalpies -1184.819763 Eh
Sum of electronic and thermal Free Energies -1184.889192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9200 1.0310 -2.0656 8.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2668 -120.2492 -128.8974 -7.5245 2.1361 -1.1800

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