GENERAL INFO

Title: 000267783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18BrNO4
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: -950.247101658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3005 -1.2975 -0.8603 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4225 -142.6210 -135.2986 0.0057 -7.6500 -0.0869

JOB |

Energies

Energy Value Units
SCF Done: -950.247105327 Eh
Zero-point correction 0.303967 Eh
Thermal correction to Energy 0.325581 Eh
Thermal correction to Enthalpy 0.326525 Eh
Thermal correction to Gibbs Free Energy 0.248353 Eh
Sum of electronic and zero-point Energies -949.943139 Eh
Sum of electronic and thermal Energies -949.921525 Eh
Sum of electronic and thermal Enthalpies -949.920581 Eh
Sum of electronic and thermal Free Energies -949.998752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 -1.3383 -0.1542 2.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3119 -140.9799 -136.6198 -7.6302 -7.2549 3.3861

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