GENERAL INFO

Title: 000052694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33788
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: -398.335908225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4464 -1.0675 -0.5410 1.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0339 -66.0104 -71.3296 1.9470 3.2883 -3.3018

JOB |

Energies

Energy Value Units
SCF Done: -398.335923297 Eh
Zero-point correction 0.148649 Eh
Thermal correction to Energy 0.158290 Eh
Thermal correction to Enthalpy 0.159234 Eh
Thermal correction to Gibbs Free Energy 0.111640 Eh
Sum of electronic and zero-point Energies -398.187274 Eh
Sum of electronic and thermal Energies -398.177633 Eh
Sum of electronic and thermal Enthalpies -398.176689 Eh
Sum of electronic and thermal Free Energies -398.224284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3254 -1.2324 -0.4995 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4621 -66.4237 -70.4738 3.5562 3.9782 -3.4621

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