GENERAL INFO

Title: 000007730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -359.069755588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9510 1.3169 0.0000 3.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6597 -55.8750 -65.9516 -6.0669 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -359.069757099 Eh
Zero-point correction 0.120103 Eh
Thermal correction to Energy 0.128657 Eh
Thermal correction to Enthalpy 0.129601 Eh
Thermal correction to Gibbs Free Energy 0.085439 Eh
Sum of electronic and zero-point Energies -358.949654 Eh
Sum of electronic and thermal Energies -358.941100 Eh
Sum of electronic and thermal Enthalpies -358.940156 Eh
Sum of electronic and thermal Free Energies -358.984319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9179 -1.3884 0.0000 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9137 -55.8293 -65.9517 7.1197 -0.0001 0.0000

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