GENERAL INFO

Title: 000064511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Br 1 N 3 O 3
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: -984.518657227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9361 1.2458 -2.1422 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6709 -151.6937 -139.7785 1.8702 4.6134 1.6939

JOB |

Energies

Energy Value Units
SCF Done: -984.518773357 Eh
Zero-point correction 0.318641 Eh
Thermal correction to Energy 0.337751 Eh
Thermal correction to Enthalpy 0.338695 Eh
Thermal correction to Gibbs Free Energy 0.269163 Eh
Sum of electronic and zero-point Energies -984.200132 Eh
Sum of electronic and thermal Energies -984.181022 Eh
Sum of electronic and thermal Enthalpies -984.180078 Eh
Sum of electronic and thermal Free Energies -984.249610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6874 -2.3504 -1.2321 3.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8837 -148.1676 -140.1139 2.6579 -7.1485 3.0492

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