GENERAL INFO

Title: 000221855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrN2O5
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: -1116.14311269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9154 -3.8608 -1.3574 9.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9600 -167.1027 -149.2588 4.9756 -4.7074 10.7983

JOB |

Energies

Energy Value Units
SCF Done: -1116.14316679 Eh
Zero-point correction 0.283471 Eh
Thermal correction to Energy 0.306557 Eh
Thermal correction to Enthalpy 0.307501 Eh
Thermal correction to Gibbs Free Energy 0.227506 Eh
Sum of electronic and zero-point Energies -1115.859696 Eh
Sum of electronic and thermal Energies -1115.836610 Eh
Sum of electronic and thermal Enthalpies -1115.835666 Eh
Sum of electronic and thermal Free Energies -1115.915661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2230 3.1833 -1.0205 9.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2641 -170.0535 -144.3442 7.8584 -1.2915 -6.3034

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