GENERAL INFO

Title: 000223675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20BrNO4
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: -1255.77205815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7593 -0.6380 6.4703 6.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1389 -189.9077 -182.9799 4.4533 7.8890 1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1255.77189455 Eh
Zero-point correction 0.373316 Eh
Thermal correction to Energy 0.399162 Eh
Thermal correction to Enthalpy 0.400106 Eh
Thermal correction to Gibbs Free Energy 0.313959 Eh
Sum of electronic and zero-point Energies -1255.398579 Eh
Sum of electronic and thermal Energies -1255.372733 Eh
Sum of electronic and thermal Enthalpies -1255.371789 Eh
Sum of electronic and thermal Free Energies -1255.457936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 4.4774 4.4745 6.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9814 -181.6495 -185.8456 7.5822 -1.0559 5.8077

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