GENERAL INFO

Title: 000237222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO2
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: -555.584633393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2990 1.3945 -0.2151 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7928 -91.0663 -94.7033 6.2507 5.2325 -2.3660

JOB |

Energies

Energy Value Units
SCF Done: -555.584574638 Eh
Zero-point correction 0.273061 Eh
Thermal correction to Energy 0.288970 Eh
Thermal correction to Enthalpy 0.289914 Eh
Thermal correction to Gibbs Free Energy 0.227427 Eh
Sum of electronic and zero-point Energies -555.311513 Eh
Sum of electronic and thermal Energies -555.295605 Eh
Sum of electronic and thermal Enthalpies -555.294661 Eh
Sum of electronic and thermal Free Energies -555.357147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8487 -1.1349 -0.2710 1.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5785 -85.0799 -94.4389 5.6551 -5.8099 0.0092

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