GENERAL INFO

Title: 000266709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18BrNO2
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: -914.126268318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2382 2.2207 0.5761 5.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8703 -129.1327 -139.8843 4.4172 4.2484 -3.1442

JOB |

Energies

Energy Value Units
SCF Done: -914.126268464 Eh
Zero-point correction 0.316672 Eh
Thermal correction to Energy 0.336828 Eh
Thermal correction to Enthalpy 0.337772 Eh
Thermal correction to Gibbs Free Energy 0.264470 Eh
Sum of electronic and zero-point Energies -913.809597 Eh
Sum of electronic and thermal Energies -913.789441 Eh
Sum of electronic and thermal Enthalpies -913.788497 Eh
Sum of electronic and thermal Free Energies -913.861799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3025 2.0490 -0.6220 5.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1579 -129.1669 -139.7128 -7.5408 4.8755 3.1411

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