GENERAL INFO

Title: 000278643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO4
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: -1023.91293070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 1.5528 0.2566 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4702 -144.7869 -127.5874 11.0798 -3.2405 -0.3685

JOB |

Energies

Energy Value Units
SCF Done: -1023.91289265 Eh
Zero-point correction 0.272123 Eh
Thermal correction to Energy 0.293443 Eh
Thermal correction to Enthalpy 0.294387 Eh
Thermal correction to Gibbs Free Energy 0.218475 Eh
Sum of electronic and zero-point Energies -1023.640770 Eh
Sum of electronic and thermal Energies -1023.619450 Eh
Sum of electronic and thermal Enthalpies -1023.618505 Eh
Sum of electronic and thermal Free Energies -1023.694417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6019 0.3303 1.5057 1.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1380 -128.4039 -143.7559 7.2176 7.6720 -4.7631

Report data Creative Commons License
This HTML file Creative Commons License