GENERAL INFO

Title: 000206144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21BrN2O4
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: -1006.71207789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 -1.2565 -1.5241 2.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3580 -144.1859 -134.7483 7.0837 12.0582 -1.0705

JOB |

Energies

Energy Value Units
SCF Done: -1006.71210537 Eh
Zero-point correction 0.343524 Eh
Thermal correction to Energy 0.367650 Eh
Thermal correction to Enthalpy 0.368594 Eh
Thermal correction to Gibbs Free Energy 0.284326 Eh
Sum of electronic and zero-point Energies -1006.368581 Eh
Sum of electronic and thermal Energies -1006.344455 Eh
Sum of electronic and thermal Enthalpies -1006.343511 Eh
Sum of electronic and thermal Free Energies -1006.427779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6905 1.7216 0.7139 2.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7169 -134.5033 -142.2852 14.2307 3.0733 -3.6545

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