GENERAL INFO

Title: 000273173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.981036370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6937 -3.1824 0.9008 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4441 -92.0335 -92.1458 -8.8436 -0.5795 1.9562

JOB |

Energies

Energy Value Units
SCF Done: -625.981038944 Eh
Zero-point correction 0.190372 Eh
Thermal correction to Energy 0.204051 Eh
Thermal correction to Enthalpy 0.204995 Eh
Thermal correction to Gibbs Free Energy 0.147971 Eh
Sum of electronic and zero-point Energies -625.790667 Eh
Sum of electronic and thermal Energies -625.776988 Eh
Sum of electronic and thermal Enthalpies -625.776044 Eh
Sum of electronic and thermal Free Energies -625.833068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1967 2.4742 0.9212 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4184 -88.3154 -92.3351 -4.8473 0.9705 -1.4017

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