GENERAL INFO

Title: 000287378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrN2O
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: -815.762757852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4728 0.6763 -1.5602 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8831 -106.3844 -133.8013 13.2159 8.1562 -1.8723

JOB |

Energies

Energy Value Units
SCF Done: -815.762738007 Eh
Zero-point correction 0.273251 Eh
Thermal correction to Energy 0.291336 Eh
Thermal correction to Enthalpy 0.292280 Eh
Thermal correction to Gibbs Free Energy 0.224373 Eh
Sum of electronic and zero-point Energies -815.489487 Eh
Sum of electronic and thermal Energies -815.471402 Eh
Sum of electronic and thermal Enthalpies -815.470458 Eh
Sum of electronic and thermal Free Energies -815.538365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5449 0.7442 -1.3524 3.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2813 -105.3855 -134.3079 10.3200 10.8935 0.6192

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