GENERAL INFO

Title: 000278581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrO2
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: -358.068438400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 1.4494 -2.4837 2.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7463 -55.1823 -56.1272 -5.6626 4.2041 1.0624

JOB |

Energies

Energy Value Units
SCF Done: -358.068427149 Eh
Zero-point correction 0.113198 Eh
Thermal correction to Energy 0.120907 Eh
Thermal correction to Enthalpy 0.121851 Eh
Thermal correction to Gibbs Free Energy 0.079809 Eh
Sum of electronic and zero-point Energies -357.955229 Eh
Sum of electronic and thermal Energies -357.947520 Eh
Sum of electronic and thermal Enthalpies -357.946576 Eh
Sum of electronic and thermal Free Energies -357.988618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 -1.3762 -2.5198 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1683 -54.1470 -56.4692 -6.0719 -6.9639 -0.8642

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