GENERAL INFO

Title: 000262280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168555
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: -703.019236454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7351 0.1017 2.0030 2.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2359 -104.5805 -111.1522 2.2796 10.1387 -3.9309

JOB |

Energies

Energy Value Units
SCF Done: -703.019246810 Eh
Zero-point correction 0.209466 Eh
Thermal correction to Energy 0.224395 Eh
Thermal correction to Enthalpy 0.225339 Eh
Thermal correction to Gibbs Free Energy 0.163286 Eh
Sum of electronic and zero-point Energies -702.809781 Eh
Sum of electronic and thermal Energies -702.794852 Eh
Sum of electronic and thermal Enthalpies -702.793908 Eh
Sum of electronic and thermal Free Energies -702.855960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 -0.6096 1.7826 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9346 -103.3812 -109.4350 0.8910 9.1758 -0.1984

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