GENERAL INFO

Title: 000236014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14BrNO2
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: -911.666010474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4783 0.1247 2.0710 4.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7407 -138.4665 -144.2059 -11.3049 2.8039 6.1832

JOB |

Energies

Energy Value Units
SCF Done: -911.666018771 Eh
Zero-point correction 0.269832 Eh
Thermal correction to Energy 0.289048 Eh
Thermal correction to Enthalpy 0.289993 Eh
Thermal correction to Gibbs Free Energy 0.219305 Eh
Sum of electronic and zero-point Energies -911.396186 Eh
Sum of electronic and thermal Energies -911.376970 Eh
Sum of electronic and thermal Enthalpies -911.376026 Eh
Sum of electronic and thermal Free Energies -911.446714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3917 -0.2139 2.2411 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6152 -140.6464 -143.9032 -11.8984 1.0445 7.6682

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