GENERAL INFO

Title: 000091351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59131
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: -436.347008562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4304 3.1743 -0.4914 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6469 -73.6262 -76.5245 0.9972 -0.0827 -2.5876

JOB |

Energies

Energy Value Units
SCF Done: -436.346995412 Eh
Zero-point correction 0.152435 Eh
Thermal correction to Energy 0.163279 Eh
Thermal correction to Enthalpy 0.164223 Eh
Thermal correction to Gibbs Free Energy 0.113854 Eh
Sum of electronic and zero-point Energies -436.194561 Eh
Sum of electronic and thermal Energies -436.183717 Eh
Sum of electronic and thermal Enthalpies -436.182773 Eh
Sum of electronic and thermal Free Energies -436.233141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 2.8851 0.2228 3.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0875 -67.9734 -77.4382 -0.4655 0.0706 -1.3184

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