GENERAL INFO

Title: 000137203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -435.206813616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7617 -3.1106 -1.1419 5.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6473 -72.1088 -73.9633 5.6966 4.5006 3.6273

JOB |

Energies

Energy Value Units
SCF Done: -435.206846441 Eh
Zero-point correction 0.133046 Eh
Thermal correction to Energy 0.142064 Eh
Thermal correction to Enthalpy 0.143008 Eh
Thermal correction to Gibbs Free Energy 0.096975 Eh
Sum of electronic and zero-point Energies -435.073801 Eh
Sum of electronic and thermal Energies -435.064782 Eh
Sum of electronic and thermal Enthalpies -435.063838 Eh
Sum of electronic and thermal Free Energies -435.109871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5059 -3.4428 0.9923 5.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8803 -75.3000 -70.7727 -1.5823 4.2112 -4.1582

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