GENERAL INFO

Title: 000262279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO2
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: -703.020909763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0171 0.7920 1.2618 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5814 -102.0136 -111.6561 1.0958 3.8312 1.8874

JOB |

Energies

Energy Value Units
SCF Done: -703.020808442 Eh
Zero-point correction 0.207659 Eh
Thermal correction to Energy 0.223348 Eh
Thermal correction to Enthalpy 0.224292 Eh
Thermal correction to Gibbs Free Energy 0.161328 Eh
Sum of electronic and zero-point Energies -702.813149 Eh
Sum of electronic and thermal Energies -702.797461 Eh
Sum of electronic and thermal Enthalpies -702.796516 Eh
Sum of electronic and thermal Free Energies -702.859481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9778 0.7549 -1.3730 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0430 -101.8856 -111.1216 -1.5054 -0.9562 4.3787

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