GENERAL INFO

Title: 000016971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12041
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: -359.069933185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2095 2.1931 -0.0005 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0073 -59.0697 -65.9521 0.2674 0.0005 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -359.069911784 Eh
Zero-point correction 0.120046 Eh
Thermal correction to Energy 0.128596 Eh
Thermal correction to Enthalpy 0.129540 Eh
Thermal correction to Gibbs Free Energy 0.085379 Eh
Sum of electronic and zero-point Energies -358.949866 Eh
Sum of electronic and thermal Energies -358.941316 Eh
Sum of electronic and thermal Enthalpies -358.940372 Eh
Sum of electronic and thermal Free Energies -358.984532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5805 1.5124 0.0002 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5497 -58.2400 -65.9529 -1.0516 -0.0002 -0.0002

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