GENERAL INFO

Title: 000257235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158397
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: -950.228348778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 -0.7852 -3.0715 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3091 -131.2089 -133.9708 3.3785 3.3918 -0.1960

JOB |

Energies

Energy Value Units
SCF Done: -950.228394469 Eh
Zero-point correction 0.301726 Eh
Thermal correction to Energy 0.325001 Eh
Thermal correction to Enthalpy 0.325945 Eh
Thermal correction to Gibbs Free Energy 0.247568 Eh
Sum of electronic and zero-point Energies -949.926669 Eh
Sum of electronic and thermal Energies -949.903393 Eh
Sum of electronic and thermal Enthalpies -949.902449 Eh
Sum of electronic and thermal Free Energies -949.980827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1712 -0.4650 3.1353 4.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0137 -131.1507 -133.3615 -1.2001 -5.3868 0.0603

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