GENERAL INFO

Title: 000265835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Br2N2O4P
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: -1513.50455529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4204 -1.3826 -0.5425 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8029 -184.8697 -195.3241 -5.2717 -38.6587 6.6198

JOB |

Energies

Energy Value Units
SCF Done: -1513.50445321 Eh
Zero-point correction 0.367081 Eh
Thermal correction to Energy 0.397570 Eh
Thermal correction to Enthalpy 0.398514 Eh
Thermal correction to Gibbs Free Energy 0.300074 Eh
Sum of electronic and zero-point Energies -1513.137373 Eh
Sum of electronic and thermal Energies -1513.106883 Eh
Sum of electronic and thermal Enthalpies -1513.105939 Eh
Sum of electronic and thermal Free Energies -1513.204379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4303 -1.4300 -0.2792 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6822 -182.2318 -198.3119 25.9198 -30.1417 1.9179

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