GENERAL INFO

Title: 000262282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO3
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: -778.153489082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4731 2.2672 1.9190 3.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8045 -90.2363 -114.7580 -2.1244 -2.9642 3.5995

JOB |

Energies

Energy Value Units
SCF Done: -778.153476695 Eh
Zero-point correction 0.212893 Eh
Thermal correction to Energy 0.229060 Eh
Thermal correction to Enthalpy 0.230005 Eh
Thermal correction to Gibbs Free Energy 0.165916 Eh
Sum of electronic and zero-point Energies -777.940584 Eh
Sum of electronic and thermal Energies -777.924416 Eh
Sum of electronic and thermal Enthalpies -777.923472 Eh
Sum of electronic and thermal Free Energies -777.987561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9240 -2.1643 -1.3051 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0158 -91.4016 -115.7043 4.9205 4.8911 3.3150

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