GENERAL INFO

Title: 000290137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Br2OP
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: -908.681582152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9792 3.7466 -0.0743 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9968 -137.6360 -116.7452 6.4553 -0.5788 -3.8251

JOB |

Energies

Energy Value Units
SCF Done: -908.681489932 Eh
Zero-point correction 0.240574 Eh
Thermal correction to Energy 0.257658 Eh
Thermal correction to Enthalpy 0.258603 Eh
Thermal correction to Gibbs Free Energy 0.190103 Eh
Sum of electronic and zero-point Energies -908.440916 Eh
Sum of electronic and thermal Energies -908.423831 Eh
Sum of electronic and thermal Enthalpies -908.422887 Eh
Sum of electronic and thermal Free Energies -908.491387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9782 3.6822 -0.6972 3.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3489 -140.0831 -116.1692 1.7304 -0.7445 -0.0328

Report data Creative Commons License
This HTML file Creative Commons License