GENERAL INFO

Title: 000150013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Br 1 O 4 P 1
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: -851.311060377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 0.9306 3.7252 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3297 -73.0559 -93.8260 3.4001 -3.2739 1.7366

JOB |

Energies

Energy Value Units
SCF Done: -851.310951628 Eh
Zero-point correction 0.150793 Eh
Thermal correction to Energy 0.165935 Eh
Thermal correction to Enthalpy 0.166879 Eh
Thermal correction to Gibbs Free Energy 0.104634 Eh
Sum of electronic and zero-point Energies -851.160159 Eh
Sum of electronic and thermal Energies -851.145017 Eh
Sum of electronic and thermal Enthalpies -851.144073 Eh
Sum of electronic and thermal Free Energies -851.206318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 -0.8059 -3.7633 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8942 -69.8147 -91.7345 -2.9634 9.4052 -0.3185

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