GENERAL INFO

Title: 000280603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrNO3
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: -908.394530066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 0.1884 -1.1433 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0711 -140.1613 -125.4230 -2.8747 5.1751 -3.7860

JOB |

Energies

Energy Value Units
SCF Done: -908.394531552 Eh
Zero-point correction 0.219455 Eh
Thermal correction to Energy 0.237058 Eh
Thermal correction to Enthalpy 0.238002 Eh
Thermal correction to Gibbs Free Energy 0.170111 Eh
Sum of electronic and zero-point Energies -908.175077 Eh
Sum of electronic and thermal Energies -908.157474 Eh
Sum of electronic and thermal Enthalpies -908.156530 Eh
Sum of electronic and thermal Free Energies -908.224420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 0.0641 -1.1714 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5921 -141.0872 -124.6859 -0.2698 4.0683 -0.9512

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