GENERAL INFO

Title: 000258215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrNO2
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: -719.070294692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6280 -1.6522 2.1563 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3744 -111.6388 -103.1490 -0.1216 -15.3331 -2.1705

JOB |

Energies

Energy Value Units
SCF Done: -719.070305996 Eh
Zero-point correction 0.198257 Eh
Thermal correction to Energy 0.213111 Eh
Thermal correction to Enthalpy 0.214056 Eh
Thermal correction to Gibbs Free Energy 0.153776 Eh
Sum of electronic and zero-point Energies -718.872049 Eh
Sum of electronic and thermal Energies -718.857195 Eh
Sum of electronic and thermal Enthalpies -718.856250 Eh
Sum of electronic and thermal Free Energies -718.916530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 -2.8280 1.1734 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3108 -97.0005 -113.1464 -18.7619 -0.5612 -0.2204

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