GENERAL INFO

Title: 000184242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Br 1 N 3 O 1
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: -834.133819612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3066 3.6650 -2.1294 4.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7140 -128.7973 -133.1793 4.8080 -5.0177 -5.7565

JOB |

Energies

Energy Value Units
SCF Done: -834.133825573 Eh
Zero-point correction 0.301804 Eh
Thermal correction to Energy 0.321724 Eh
Thermal correction to Enthalpy 0.322668 Eh
Thermal correction to Gibbs Free Energy 0.250395 Eh
Sum of electronic and zero-point Energies -833.832022 Eh
Sum of electronic and thermal Energies -833.812102 Eh
Sum of electronic and thermal Enthalpies -833.811158 Eh
Sum of electronic and thermal Free Energies -833.883430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3771 -3.5024 -2.3171 4.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6444 -129.9350 -132.8278 7.3701 7.1529 5.5693

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