GENERAL INFO

Title: 000222330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130008
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: -555.583819475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.3654 1.8852 2.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4183 -91.8571 -93.8436 -1.9861 2.6984 -3.0654

JOB |

Energies

Energy Value Units
SCF Done: -555.583720602 Eh
Zero-point correction 0.273531 Eh
Thermal correction to Energy 0.289694 Eh
Thermal correction to Enthalpy 0.290639 Eh
Thermal correction to Gibbs Free Energy 0.226586 Eh
Sum of electronic and zero-point Energies -555.310190 Eh
Sum of electronic and thermal Energies -555.294026 Eh
Sum of electronic and thermal Enthalpies -555.293082 Eh
Sum of electronic and thermal Free Energies -555.357135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 -1.8132 -1.4561 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5496 -90.6827 -93.5335 -3.6711 0.3664 2.6744

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