GENERAL INFO

Title: 000272792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16BrNO5
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: -1024.21918217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0067 3.5732 2.2976 5.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0868 -132.6667 -143.1493 3.0744 0.5599 5.6921

JOB |

Energies

Energy Value Units
SCF Done: -1024.21915877 Eh
Zero-point correction 0.288062 Eh
Thermal correction to Energy 0.309862 Eh
Thermal correction to Enthalpy 0.310807 Eh
Thermal correction to Gibbs Free Energy 0.232707 Eh
Sum of electronic and zero-point Energies -1023.931096 Eh
Sum of electronic and thermal Energies -1023.909296 Eh
Sum of electronic and thermal Enthalpies -1023.908352 Eh
Sum of electronic and thermal Free Energies -1023.986452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5989 3.2695 1.5035 5.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1882 -132.5045 -144.3744 5.8891 1.5955 3.8673

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