GENERAL INFO

Title: 000250741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrN2O2
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: -662.587778635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5293 -1.1592 -0.1623 4.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6088 -108.6086 -99.2963 -10.5969 1.0266 3.0521

JOB |

Energies

Energy Value Units
SCF Done: -662.587714293 Eh
Zero-point correction 0.240966 Eh
Thermal correction to Energy 0.257504 Eh
Thermal correction to Enthalpy 0.258448 Eh
Thermal correction to Gibbs Free Energy 0.194163 Eh
Sum of electronic and zero-point Energies -662.346748 Eh
Sum of electronic and thermal Energies -662.330211 Eh
Sum of electronic and thermal Enthalpies -662.329267 Eh
Sum of electronic and thermal Free Energies -662.393551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8875 -3.6722 0.2446 4.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2717 -88.4107 -98.9852 0.9518 -2.3050 0.9767

Report data Creative Commons License
This HTML file Creative Commons License