GENERAL INFO

Title: 000040308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -398.329999751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5684 -1.4354 1.3262 4.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0111 -56.2507 -71.1675 1.7266 6.2477 2.1708

JOB |

Energies

Energy Value Units
SCF Done: -398.329967092 Eh
Zero-point correction 0.148564 Eh
Thermal correction to Energy 0.158416 Eh
Thermal correction to Enthalpy 0.159360 Eh
Thermal correction to Gibbs Free Energy 0.111480 Eh
Sum of electronic and zero-point Energies -398.181403 Eh
Sum of electronic and thermal Energies -398.171551 Eh
Sum of electronic and thermal Enthalpies -398.170607 Eh
Sum of electronic and thermal Free Energies -398.218487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9078 0.8548 0.7414 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9030 -57.3435 -69.0561 4.4992 -4.9515 -1.7597

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