GENERAL INFO

Title: 000238913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN2O2P
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: -1001.80231891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6579 -0.5016 2.4008 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8185 -100.8099 -112.4215 4.7059 3.4371 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -1001.80240571 Eh
Zero-point correction 0.205245 Eh
Thermal correction to Energy 0.222004 Eh
Thermal correction to Enthalpy 0.222949 Eh
Thermal correction to Gibbs Free Energy 0.157552 Eh
Sum of electronic and zero-point Energies -1001.597161 Eh
Sum of electronic and thermal Energies -1001.580401 Eh
Sum of electronic and thermal Enthalpies -1001.579457 Eh
Sum of electronic and thermal Free Energies -1001.644854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 -0.3582 -2.3909 3.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4987 -99.5485 -111.5923 -3.4755 -5.2215 -0.7377

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