GENERAL INFO

Title: 000271755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171773
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: -590.030200626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1558 -0.3423 1.5151 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2134 -88.5097 -95.6078 -9.1690 1.5565 -3.4447

JOB |

Energies

Energy Value Units
SCF Done: -590.030176709 Eh
Zero-point correction 0.213086 Eh
Thermal correction to Energy 0.227196 Eh
Thermal correction to Enthalpy 0.228140 Eh
Thermal correction to Gibbs Free Energy 0.170907 Eh
Sum of electronic and zero-point Energies -589.817091 Eh
Sum of electronic and thermal Energies -589.802981 Eh
Sum of electronic and thermal Enthalpies -589.802037 Eh
Sum of electronic and thermal Free Energies -589.859270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1769 -0.7339 -1.3041 4.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7619 -86.9717 -96.1806 9.1378 1.6829 2.5829

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