GENERAL INFO

Title: 000066312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39517
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: -436.395541202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0399 2.5439 0.0037 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4927 -70.3260 -76.3694 -8.0973 -0.0180 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -436.395537717 Eh
Zero-point correction 0.152998 Eh
Thermal correction to Energy 0.163897 Eh
Thermal correction to Enthalpy 0.164842 Eh
Thermal correction to Gibbs Free Energy 0.114515 Eh
Sum of electronic and zero-point Energies -436.242540 Eh
Sum of electronic and thermal Energies -436.231640 Eh
Sum of electronic and thermal Enthalpies -436.230696 Eh
Sum of electronic and thermal Free Energies -436.281023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -2.5443 0.0023 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7713 -70.4166 -76.3695 10.6207 -0.0083 0.0124

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