GENERAL INFO

Title: 000221842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130449
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: -778.154655201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5748 -2.3020 2.5212 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7791 -111.5700 -110.5118 -8.2476 8.3639 -7.4560

JOB |

Energies

Energy Value Units
SCF Done: -778.154708278 Eh
Zero-point correction 0.212685 Eh
Thermal correction to Energy 0.229014 Eh
Thermal correction to Enthalpy 0.229958 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -777.942024 Eh
Sum of electronic and thermal Energies -777.925695 Eh
Sum of electronic and thermal Enthalpies -777.924750 Eh
Sum of electronic and thermal Free Energies -777.989058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4244 -3.6072 0.0089 5.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6664 -102.9225 -118.5220 15.4539 -0.0795 0.0363

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