GENERAL INFO

Title: 000240388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18BrNO4
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: -1178.62553411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8115 -3.1176 -3.0516 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5864 -173.8695 -169.1000 -11.3618 -1.1528 0.2868

JOB |

Energies

Energy Value Units
SCF Done: -1178.62543644 Eh
Zero-point correction 0.344119 Eh
Thermal correction to Energy 0.366604 Eh
Thermal correction to Enthalpy 0.367548 Eh
Thermal correction to Gibbs Free Energy 0.290616 Eh
Sum of electronic and zero-point Energies -1178.281318 Eh
Sum of electronic and thermal Energies -1178.258833 Eh
Sum of electronic and thermal Enthalpies -1178.257889 Eh
Sum of electronic and thermal Free Energies -1178.334820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8914 4.1413 1.3212 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8381 -176.2270 -170.2058 10.3242 -3.8188 1.7578

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