GENERAL INFO

Title: 000095581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 Br 1 O 2
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: -634.085225795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0394 -2.2193 -1.3640 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4393 -98.5482 -107.1432 13.5734 1.2332 -0.2399

JOB |

Energies

Energy Value Units
SCF Done: -634.085290205 Eh
Zero-point correction 0.329153 Eh
Thermal correction to Energy 0.349032 Eh
Thermal correction to Enthalpy 0.349976 Eh
Thermal correction to Gibbs Free Energy 0.276444 Eh
Sum of electronic and zero-point Energies -633.756137 Eh
Sum of electronic and thermal Energies -633.736258 Eh
Sum of electronic and thermal Enthalpies -633.735314 Eh
Sum of electronic and thermal Free Energies -633.808846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9543 2.1427 -1.5376 2.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9196 -97.6203 -107.4393 12.0107 -1.0154 -0.0005

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