GENERAL INFO

Title: 000100895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 4 O 7 P 2
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: -1651.94179643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.5113 0.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4227 -217.6096 -189.7009 -13.0352 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1651.94183742 Eh
Zero-point correction 0.268126 Eh
Thermal correction to Energy 0.295188 Eh
Thermal correction to Enthalpy 0.296133 Eh
Thermal correction to Gibbs Free Energy 0.203521 Eh
Sum of electronic and zero-point Energies -1651.673711 Eh
Sum of electronic and thermal Energies -1651.646649 Eh
Sum of electronic and thermal Enthalpies -1651.645705 Eh
Sum of electronic and thermal Free Energies -1651.738316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.5111 0.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1049 -218.9264 -189.2400 -10.1642 0.0001 0.0002

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