GENERAL INFO

Title: 000081129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -357.878341967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7354 -0.6068 -0.3805 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3686 -60.7037 -63.9304 -6.4768 0.0084 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -357.878365356 Eh
Zero-point correction 0.097475 Eh
Thermal correction to Energy 0.105365 Eh
Thermal correction to Enthalpy 0.106310 Eh
Thermal correction to Gibbs Free Energy 0.063472 Eh
Sum of electronic and zero-point Energies -357.780891 Eh
Sum of electronic and thermal Energies -357.773000 Eh
Sum of electronic and thermal Enthalpies -357.772056 Eh
Sum of electronic and thermal Free Energies -357.814893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5528 -3.7631 -0.0011 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0133 -64.1842 -63.8969 8.5389 0.0042 -0.0105

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