GENERAL INFO

Title: 000184226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Br 2 N 1 O 4
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: -961.853092835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 0.5450 -0.4521 1.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8232 -121.8686 -151.3548 -10.8616 14.3235 -9.7061

JOB |

Energies

Energy Value Units
SCF Done: -961.853130021 Eh
Zero-point correction 0.271700 Eh
Thermal correction to Energy 0.294440 Eh
Thermal correction to Enthalpy 0.295384 Eh
Thermal correction to Gibbs Free Energy 0.215220 Eh
Sum of electronic and zero-point Energies -961.581430 Eh
Sum of electronic and thermal Energies -961.558690 Eh
Sum of electronic and thermal Enthalpies -961.557746 Eh
Sum of electronic and thermal Free Energies -961.637910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1672 -0.4229 0.4805 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1116 -122.0442 -150.0519 7.8215 -13.7657 -12.3024

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