GENERAL INFO

Title: 000279184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrO2P
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: -971.066063392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2099 0.3669 0.8103 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1716 -111.1945 -117.5134 5.7573 -6.5144 5.9183

JOB |

Energies

Energy Value Units
SCF Done: -971.065979941 Eh
Zero-point correction 0.255506 Eh
Thermal correction to Energy 0.271049 Eh
Thermal correction to Enthalpy 0.271994 Eh
Thermal correction to Gibbs Free Energy 0.211867 Eh
Sum of electronic and zero-point Energies -970.810473 Eh
Sum of electronic and thermal Energies -970.794930 Eh
Sum of electronic and thermal Enthalpies -970.793986 Eh
Sum of electronic and thermal Free Energies -970.854113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0313 -0.8645 -1.2295 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4410 -115.3363 -109.9004 -9.9122 -4.4122 -4.3717

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