GENERAL INFO

Title: 000280844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrNO5P
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: -1173.18829375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2412 1.4543 3.9325 6.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5914 -119.3699 -124.8994 -8.0421 -3.8848 3.5499

JOB |

Energies

Energy Value Units
SCF Done: -1173.18820110 Eh
Zero-point correction 0.223734 Eh
Thermal correction to Energy 0.242919 Eh
Thermal correction to Enthalpy 0.243863 Eh
Thermal correction to Gibbs Free Energy 0.171273 Eh
Sum of electronic and zero-point Energies -1172.964467 Eh
Sum of electronic and thermal Energies -1172.945282 Eh
Sum of electronic and thermal Enthalpies -1172.944338 Eh
Sum of electronic and thermal Free Energies -1173.016928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9860 2.9716 -3.3702 6.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9742 -116.4659 -126.1912 -2.6080 0.4736 -2.8861

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