GENERAL INFO

Title: 000089143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58269
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: -398.322728694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7089 -3.3057 -0.1123 3.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2932 -65.0579 -72.0253 7.4698 0.2271 0.1648

JOB |

Energies

Energy Value Units
SCF Done: -398.322735230 Eh
Zero-point correction 0.147049 Eh
Thermal correction to Energy 0.157520 Eh
Thermal correction to Enthalpy 0.158464 Eh
Thermal correction to Gibbs Free Energy 0.109343 Eh
Sum of electronic and zero-point Energies -398.175686 Eh
Sum of electronic and thermal Energies -398.165216 Eh
Sum of electronic and thermal Enthalpies -398.164271 Eh
Sum of electronic and thermal Free Energies -398.213392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3517 2.4313 0.0101 3.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8899 -54.4395 -72.0282 3.7957 -0.0131 -0.0031

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