GENERAL INFO

Title: 000038225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 1 N 1 O 2
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: -876.072287610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4934 -0.6599 -2.7657 4.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4132 -129.6879 -124.3346 -1.2778 2.3662 3.5726

JOB |

Energies

Energy Value Units
SCF Done: -876.072255344 Eh
Zero-point correction 0.308987 Eh
Thermal correction to Energy 0.329578 Eh
Thermal correction to Enthalpy 0.330522 Eh
Thermal correction to Gibbs Free Energy 0.256438 Eh
Sum of electronic and zero-point Energies -875.763269 Eh
Sum of electronic and thermal Energies -875.742677 Eh
Sum of electronic and thermal Enthalpies -875.741733 Eh
Sum of electronic and thermal Free Energies -875.815817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4673 -1.2074 2.6089 4.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6485 -128.3805 -125.2754 1.5312 -0.1838 -4.2185

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