GENERAL INFO

Title: 000240714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO2
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: -590.058211582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9127 -0.2573 0.4974 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3046 -84.7728 -98.4244 -0.5431 1.4419 1.6681

JOB |

Energies

Energy Value Units
SCF Done: -590.058226321 Eh
Zero-point correction 0.211699 Eh
Thermal correction to Energy 0.227127 Eh
Thermal correction to Enthalpy 0.228072 Eh
Thermal correction to Gibbs Free Energy 0.164388 Eh
Sum of electronic and zero-point Energies -589.846528 Eh
Sum of electronic and thermal Energies -589.831099 Eh
Sum of electronic and thermal Enthalpies -589.830155 Eh
Sum of electronic and thermal Free Energies -589.893838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 0.1017 -0.6505 2.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5556 -84.8790 -98.4293 0.0218 -0.6350 -2.0577

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