GENERAL INFO

Title: 000248366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClO3
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: -1085.30096801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8710 -1.7644 0.6778 4.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3432 -102.4822 -106.6095 4.8382 9.7233 -0.0858

JOB |

Energies

Energy Value Units
SCF Done: -1085.30088011 Eh
Zero-point correction 0.180271 Eh
Thermal correction to Energy 0.194602 Eh
Thermal correction to Enthalpy 0.195546 Eh
Thermal correction to Gibbs Free Energy 0.133982 Eh
Sum of electronic and zero-point Energies -1085.120609 Eh
Sum of electronic and thermal Energies -1085.106278 Eh
Sum of electronic and thermal Enthalpies -1085.105334 Eh
Sum of electronic and thermal Free Energies -1085.166899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7210 2.1567 0.2392 4.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8749 -100.3218 -102.8308 -2.7215 -10.7482 2.3333

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