GENERAL INFO

Title: 000288905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22BrNO
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: -955.472532426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 -0.9951 3.1028 3.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7475 -148.6419 -144.9343 6.4293 -2.3489 -0.2783

JOB |

Energies

Energy Value Units
SCF Done: -955.472441325 Eh
Zero-point correction 0.373909 Eh
Thermal correction to Energy 0.395637 Eh
Thermal correction to Enthalpy 0.396581 Eh
Thermal correction to Gibbs Free Energy 0.319191 Eh
Sum of electronic and zero-point Energies -955.098532 Eh
Sum of electronic and thermal Energies -955.076804 Eh
Sum of electronic and thermal Enthalpies -955.075860 Eh
Sum of electronic and thermal Free Energies -955.153251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2289 -1.2447 -3.1288 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8218 -146.0194 -145.3584 -4.8563 -5.1935 0.0591

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