GENERAL INFO

Title: 000267216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO
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: -721.213862247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4045 3.6128 0.3464 7.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3143 -111.8423 -118.9111 -5.3809 -0.2509 0.4101

JOB |

Energies

Energy Value Units
SCF Done: -721.213888980 Eh
Zero-point correction 0.227588 Eh
Thermal correction to Energy 0.243532 Eh
Thermal correction to Enthalpy 0.244477 Eh
Thermal correction to Gibbs Free Energy 0.182973 Eh
Sum of electronic and zero-point Energies -720.986301 Eh
Sum of electronic and thermal Energies -720.970357 Eh
Sum of electronic and thermal Enthalpies -720.969412 Eh
Sum of electronic and thermal Free Energies -721.030916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5001 -3.4553 0.0229 7.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2175 -111.1199 -118.9328 -2.2049 -0.1690 -0.0062

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