GENERAL INFO

Title: 000287138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26BrO5P
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: -1278.55678312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4738 -1.6758 2.6785 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5964 -126.8608 -150.1420 -5.7286 11.7280 -0.8265

JOB |

Energies

Energy Value Units
SCF Done: -1278.55675933 Eh
Zero-point correction 0.381442 Eh
Thermal correction to Energy 0.409155 Eh
Thermal correction to Enthalpy 0.410099 Eh
Thermal correction to Gibbs Free Energy 0.320048 Eh
Sum of electronic and zero-point Energies -1278.175317 Eh
Sum of electronic and thermal Energies -1278.147605 Eh
Sum of electronic and thermal Enthalpies -1278.146661 Eh
Sum of electronic and thermal Free Energies -1278.236712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 -0.3836 -2.6591 3.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7520 -138.5142 -130.9761 -0.0611 -7.8185 -7.6203

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