GENERAL INFO

Title: 000130477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 2 O 5
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: -1041.41577514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2236 1.0401 0.6359 5.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8821 -130.4278 -139.4396 11.8823 14.4177 0.8528

JOB |

Energies

Energy Value Units
SCF Done: -1041.41577018 Eh
Zero-point correction 0.298018 Eh
Thermal correction to Energy 0.320561 Eh
Thermal correction to Enthalpy 0.321505 Eh
Thermal correction to Gibbs Free Energy 0.243732 Eh
Sum of electronic and zero-point Energies -1041.117752 Eh
Sum of electronic and thermal Energies -1041.095209 Eh
Sum of electronic and thermal Enthalpies -1041.094265 Eh
Sum of electronic and thermal Free Energies -1041.172038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3540 0.0322 -0.3129 5.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4763 -126.1829 -138.8107 -6.0718 -11.6367 2.2288

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