GENERAL INFO

Title: 000225714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN2OP
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: -926.656151537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 -0.0201 1.0624 1.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4917 -97.5669 -108.3950 0.2444 -5.1716 0.5193

JOB |

Energies

Energy Value Units
SCF Done: -926.656091610 Eh
Zero-point correction 0.201312 Eh
Thermal correction to Energy 0.217055 Eh
Thermal correction to Enthalpy 0.217999 Eh
Thermal correction to Gibbs Free Energy 0.154969 Eh
Sum of electronic and zero-point Energies -926.454779 Eh
Sum of electronic and thermal Energies -926.439037 Eh
Sum of electronic and thermal Enthalpies -926.438093 Eh
Sum of electronic and thermal Free Energies -926.501122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5119 0.0314 -1.1488 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1560 -97.5423 -107.7741 0.0147 -6.6224 -0.0294

Report data Creative Commons License
This HTML file Creative Commons License