GENERAL INFO

Title: 000293242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21BrN2O2
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: -1008.57348414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6616 5.1015 -4.4292 10.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3906 -147.6320 -148.9718 18.2551 -7.1941 3.2912

JOB |

Energies

Energy Value Units
SCF Done: -1008.57344785 Eh
Zero-point correction 0.354079 Eh
Thermal correction to Energy 0.378910 Eh
Thermal correction to Enthalpy 0.379854 Eh
Thermal correction to Gibbs Free Energy 0.296463 Eh
Sum of electronic and zero-point Energies -1008.219369 Eh
Sum of electronic and thermal Energies -1008.194538 Eh
Sum of electronic and thermal Enthalpies -1008.193594 Eh
Sum of electronic and thermal Free Energies -1008.276985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2792 6.6877 2.7174 10.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6434 -146.3740 -146.2702 -20.8595 -2.4174 -2.1879

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