GENERAL INFO

Title: 000075885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 O 3
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: -587.817506438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6852 -0.9210 1.0639 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5595 -83.4961 -84.1725 -1.5571 1.6275 0.3990

JOB |

Energies

Energy Value Units
SCF Done: -587.817481888 Eh
Zero-point correction 0.181522 Eh
Thermal correction to Energy 0.196130 Eh
Thermal correction to Enthalpy 0.197074 Eh
Thermal correction to Gibbs Free Energy 0.138819 Eh
Sum of electronic and zero-point Energies -587.635960 Eh
Sum of electronic and thermal Energies -587.621352 Eh
Sum of electronic and thermal Enthalpies -587.620408 Eh
Sum of electronic and thermal Free Energies -587.678663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7436 -0.4275 -1.1674 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3786 -82.6778 -83.8441 1.0736 0.0075 -0.1825

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