GENERAL INFO

Title: 000016452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 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: -436.396428486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 1.7278 -1.9477 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6823 -74.8934 -75.5497 1.2565 -5.9294 -1.9510

JOB |

Energies

Energy Value Units
SCF Done: -436.396359272 Eh
Zero-point correction 0.153728 Eh
Thermal correction to Energy 0.164308 Eh
Thermal correction to Enthalpy 0.165253 Eh
Thermal correction to Gibbs Free Energy 0.115523 Eh
Sum of electronic and zero-point Energies -436.242631 Eh
Sum of electronic and thermal Energies -436.232051 Eh
Sum of electronic and thermal Enthalpies -436.231107 Eh
Sum of electronic and thermal Free Energies -436.280836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2791 -1.1829 2.4671 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1821 -76.3322 -73.6342 3.1749 4.2350 0.1002

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