GENERAL INFO

Title: 000287943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrO2
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: -475.837363317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5493 -1.1635 1.3124 3.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5956 -75.2537 -77.3165 6.4078 3.7278 1.7986

JOB |

Energies

Energy Value Units
SCF Done: -475.837372350 Eh
Zero-point correction 0.196694 Eh
Thermal correction to Energy 0.207959 Eh
Thermal correction to Enthalpy 0.208903 Eh
Thermal correction to Gibbs Free Energy 0.157926 Eh
Sum of electronic and zero-point Energies -475.640678 Eh
Sum of electronic and thermal Energies -475.629414 Eh
Sum of electronic and thermal Enthalpies -475.628469 Eh
Sum of electronic and thermal Free Energies -475.679446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 0.1421 1.4928 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6800 -72.2265 -78.0363 5.9110 -2.8297 -0.1458

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