GENERAL INFO

Title: 000150012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 2 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: -941.371563827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5532 3.6514 -3.3168 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1068 -94.2995 -115.6880 -2.5820 2.1622 7.6153

JOB |

Energies

Energy Value Units
SCF Done: -941.371554587 Eh
Zero-point correction 0.173750 Eh
Thermal correction to Energy 0.192147 Eh
Thermal correction to Enthalpy 0.193091 Eh
Thermal correction to Gibbs Free Energy 0.119593 Eh
Sum of electronic and zero-point Energies -941.197805 Eh
Sum of electronic and thermal Energies -941.179407 Eh
Sum of electronic and thermal Enthalpies -941.178463 Eh
Sum of electronic and thermal Free Energies -941.251962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6460 3.3582 -3.5724 5.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8441 -91.1921 -116.5477 -1.1707 2.0645 4.7696

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