GENERAL INFO

Title: 000280822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrNO4P
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: -1176.57056395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 0.7694 4.4262 4.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4074 -121.1485 -133.5903 -4.5812 2.4621 2.8572

JOB |

Energies

Energy Value Units
SCF Done: -1176.57058372 Eh
Zero-point correction 0.273685 Eh
Thermal correction to Energy 0.296243 Eh
Thermal correction to Enthalpy 0.297188 Eh
Thermal correction to Gibbs Free Energy 0.216648 Eh
Sum of electronic and zero-point Energies -1176.296899 Eh
Sum of electronic and thermal Energies -1176.274340 Eh
Sum of electronic and thermal Enthalpies -1176.273396 Eh
Sum of electronic and thermal Free Energies -1176.353935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3053 -1.0539 4.2915 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5652 -119.4097 -134.3165 -3.4739 -5.7567 -1.4696

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