GENERAL INFO

Title: 000299774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26BrN3O
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: -1029.24611754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1589 -1.6942 2.4560 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9066 -152.0568 -167.5469 1.5859 -10.2700 3.0832

JOB |

Energies

Energy Value Units
SCF Done: -1029.24609949 Eh
Zero-point correction 0.426299 Eh
Thermal correction to Energy 0.450566 Eh
Thermal correction to Enthalpy 0.451510 Eh
Thermal correction to Gibbs Free Energy 0.370044 Eh
Sum of electronic and zero-point Energies -1028.819800 Eh
Sum of electronic and thermal Energies -1028.795534 Eh
Sum of electronic and thermal Enthalpies -1028.794589 Eh
Sum of electronic and thermal Free Energies -1028.876055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4897 1.9654 2.0401 3.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1849 -152.6193 -165.9631 1.8732 8.9073 -5.8053

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