GENERAL INFO

Title: 000278995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27BrN2O4
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: -1390.75654496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8020 0.6999 -0.6567 3.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2339 -193.1995 -192.7400 -0.7747 18.1610 -4.9610

JOB |

Energies

Energy Value Units
SCF Done: -1390.75654681 Eh
Zero-point correction 0.467275 Eh
Thermal correction to Energy 0.498944 Eh
Thermal correction to Enthalpy 0.499889 Eh
Thermal correction to Gibbs Free Energy 0.400518 Eh
Sum of electronic and zero-point Energies -1390.289272 Eh
Sum of electronic and thermal Energies -1390.257602 Eh
Sum of electronic and thermal Enthalpies -1390.256658 Eh
Sum of electronic and thermal Free Energies -1390.356029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 -3.4879 -0.2019 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7831 -179.7943 -185.3941 9.5781 -15.0652 -14.3522

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