GENERAL INFO

Title: 000200922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Br 1 N 5 O 1 P 1
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: -1013.99993045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 0.6864 -2.6936 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4411 -100.4192 -111.0618 0.1067 -11.6766 1.5737

JOB |

Energies

Energy Value Units
SCF Done: -1013.99996200 Eh
Zero-point correction 0.194374 Eh
Thermal correction to Energy 0.211010 Eh
Thermal correction to Enthalpy 0.211954 Eh
Thermal correction to Gibbs Free Energy 0.146848 Eh
Sum of electronic and zero-point Energies -1013.805588 Eh
Sum of electronic and thermal Energies -1013.788952 Eh
Sum of electronic and thermal Enthalpies -1013.788008 Eh
Sum of electronic and thermal Free Energies -1013.853114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9644 1.0025 2.5117 3.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9671 -101.3017 -109.9270 -0.6000 -13.5908 -2.0120

Report data Creative Commons License
This HTML file Creative Commons License