GENERAL INFO

Title: 000289439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrN2O4
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: -961.363254183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9706 -1.9666 -1.5151 9.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9619 -127.1407 -126.0610 1.5321 6.3581 3.4327

JOB |

Energies

Energy Value Units
SCF Done: -961.363256239 Eh
Zero-point correction 0.203919 Eh
Thermal correction to Energy 0.221875 Eh
Thermal correction to Enthalpy 0.222819 Eh
Thermal correction to Gibbs Free Energy 0.154047 Eh
Sum of electronic and zero-point Energies -961.159337 Eh
Sum of electronic and thermal Energies -961.141382 Eh
Sum of electronic and thermal Enthalpies -961.140438 Eh
Sum of electronic and thermal Free Energies -961.209210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0848 -1.7799 0.9662 9.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0764 -123.6144 -127.6029 3.5621 5.4999 -4.0480

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