GENERAL INFO

Title: 000221910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21BrO2
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: -594.834464548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 -0.8928 -0.4273 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1013 -95.5523 -101.4574 -2.0163 1.4122 -1.1136

JOB |

Energies

Energy Value Units
SCF Done: -594.834424814 Eh
Zero-point correction 0.301746 Eh
Thermal correction to Energy 0.319976 Eh
Thermal correction to Enthalpy 0.320920 Eh
Thermal correction to Gibbs Free Energy 0.250678 Eh
Sum of electronic and zero-point Energies -594.532678 Eh
Sum of electronic and thermal Energies -594.514449 Eh
Sum of electronic and thermal Enthalpies -594.513505 Eh
Sum of electronic and thermal Free Energies -594.583747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2951 -0.8920 -0.2039 3.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9157 -97.6937 -99.0215 0.6798 0.8332 -3.3118

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