GENERAL INFO

Title: 000050511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Br 2 N 2 O 2
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: -1250.90430886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9987 1.6455 -0.7123 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1276 -195.5895 -196.2578 -3.7539 -7.1010 3.6990

JOB |

Energies

Energy Value Units
SCF Done: -1250.90425769 Eh
Zero-point correction 0.408641 Eh
Thermal correction to Energy 0.436212 Eh
Thermal correction to Enthalpy 0.437156 Eh
Thermal correction to Gibbs Free Energy 0.345995 Eh
Sum of electronic and zero-point Energies -1250.495617 Eh
Sum of electronic and thermal Energies -1250.468046 Eh
Sum of electronic and thermal Enthalpies -1250.467101 Eh
Sum of electronic and thermal Free Energies -1250.558262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9940 -1.7978 0.0218 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0686 -198.0712 -193.6239 1.9848 7.9985 2.8051

Report data Creative Commons License
This HTML file Creative Commons License