GENERAL INFO

Title: 000047777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 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: -910.950764315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9704 0.0510 0.4790 3.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3440 -142.8474 -126.2511 -13.1310 -0.0919 -0.5802

JOB |

Energies

Energy Value Units
SCF Done: -910.950755199 Eh
Zero-point correction 0.275187 Eh
Thermal correction to Energy 0.296114 Eh
Thermal correction to Enthalpy 0.297058 Eh
Thermal correction to Gibbs Free Energy 0.223030 Eh
Sum of electronic and zero-point Energies -910.675568 Eh
Sum of electronic and thermal Energies -910.654641 Eh
Sum of electronic and thermal Enthalpies -910.653697 Eh
Sum of electronic and thermal Free Energies -910.727726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9723 0.0427 0.4682 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4071 -142.9387 -126.4262 -14.5480 -1.2272 -1.6654

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