GENERAL INFO

Title: 000150010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Br 4 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: -969.380348191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2493 -2.2007 -2.5449 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5657 -145.8815 -143.3140 -1.6240 11.3448 13.8928

JOB |

Energies

Energy Value Units
SCF Done: -969.380335140 Eh
Zero-point correction 0.201705 Eh
Thermal correction to Energy 0.223699 Eh
Thermal correction to Enthalpy 0.224643 Eh
Thermal correction to Gibbs Free Energy 0.140725 Eh
Sum of electronic and zero-point Energies -969.178630 Eh
Sum of electronic and thermal Energies -969.156636 Eh
Sum of electronic and thermal Enthalpies -969.155692 Eh
Sum of electronic and thermal Free Energies -969.239610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3780 2.1660 2.5584 3.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3065 -142.3937 -142.5590 2.4768 -11.0246 16.1517

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