GENERAL INFO

Title: 000253075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18BrNO
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: -1029.20860497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 2.3237 0.3245 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9643 -164.4108 -162.0160 -10.2205 -6.4391 -1.0826

JOB |

Energies

Energy Value Units
SCF Done: -1029.20851407 Eh
Zero-point correction 0.338259 Eh
Thermal correction to Energy 0.361568 Eh
Thermal correction to Enthalpy 0.362512 Eh
Thermal correction to Gibbs Free Energy 0.280347 Eh
Sum of electronic and zero-point Energies -1028.870255 Eh
Sum of electronic and thermal Energies -1028.846946 Eh
Sum of electronic and thermal Enthalpies -1028.846002 Eh
Sum of electronic and thermal Free Energies -1028.928167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5067 2.2847 -0.5433 2.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0848 -162.3494 -161.8915 8.5785 -8.4699 1.0951

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