GENERAL INFO

Title: 000090739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -476.836038485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0754 -0.3767 -1.3023 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3462 -79.8739 -78.2567 -3.3316 0.4131 3.1278

JOB |

Energies

Energy Value Units
SCF Done: -476.836062581 Eh
Zero-point correction 0.203415 Eh
Thermal correction to Energy 0.216315 Eh
Thermal correction to Enthalpy 0.217259 Eh
Thermal correction to Gibbs Free Energy 0.161983 Eh
Sum of electronic and zero-point Energies -476.632647 Eh
Sum of electronic and thermal Energies -476.619747 Eh
Sum of electronic and thermal Enthalpies -476.618803 Eh
Sum of electronic and thermal Free Energies -476.674079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1308 0.0082 1.3098 1.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4395 -81.2834 -76.3595 2.5592 -2.5879 -1.7503

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