GENERAL INFO

Title: 000215310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO4
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: -946.663722948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7374 -5.1149 4.0908 8.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5199 -132.1459 -129.7447 2.3534 -4.1350 -4.4264

JOB |

Energies

Energy Value Units
SCF Done: -946.663779576 Eh
Zero-point correction 0.239615 Eh
Thermal correction to Energy 0.258597 Eh
Thermal correction to Enthalpy 0.259542 Eh
Thermal correction to Gibbs Free Energy 0.188908 Eh
Sum of electronic and zero-point Energies -946.424165 Eh
Sum of electronic and thermal Energies -946.405182 Eh
Sum of electronic and thermal Enthalpies -946.404238 Eh
Sum of electronic and thermal Free Energies -946.474871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1004 7.9555 -0.9174 8.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9412 -111.4447 -133.5194 1.8385 -4.0269 -0.3434

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