GENERAL INFO

Title: 000297388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrO2
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: -512.734391330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2871 -0.4418 0.0735 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9073 -67.9089 -83.4462 -12.8603 0.1765 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -512.734364313 Eh
Zero-point correction 0.176381 Eh
Thermal correction to Energy 0.188701 Eh
Thermal correction to Enthalpy 0.189645 Eh
Thermal correction to Gibbs Free Energy 0.137800 Eh
Sum of electronic and zero-point Energies -512.557983 Eh
Sum of electronic and thermal Energies -512.545663 Eh
Sum of electronic and thermal Enthalpies -512.544719 Eh
Sum of electronic and thermal Free Energies -512.596565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3272 0.1215 0.0018 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7101 -64.6660 -83.4366 10.1534 -0.0029 0.0077

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