GENERAL INFO

Title: 000087087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 2 O 1
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: -640.636270357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2863 -4.0296 0.2688 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2219 -118.7798 -123.4596 -1.6849 -4.3286 -1.9552

JOB |

Energies

Energy Value Units
SCF Done: -640.636146351 Eh
Zero-point correction 0.194435 Eh
Thermal correction to Energy 0.210052 Eh
Thermal correction to Enthalpy 0.210996 Eh
Thermal correction to Gibbs Free Energy 0.148418 Eh
Sum of electronic and zero-point Energies -640.441711 Eh
Sum of electronic and thermal Energies -640.426094 Eh
Sum of electronic and thermal Enthalpies -640.425150 Eh
Sum of electronic and thermal Free Energies -640.487729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 -0.4266 4.0180 4.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0160 -123.0129 -114.7138 -6.4391 0.4017 0.1812

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