GENERAL INFO

Title: 000055823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Br 1 N 2 O 5
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: -1466.00007099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2913 2.4018 2.3232 3.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1732 -185.2921 -207.9369 -31.0724 -2.0748 -8.3171

JOB |

Energies

Energy Value Units
SCF Done: -1466.00003887 Eh
Zero-point correction 0.471330 Eh
Thermal correction to Energy 0.503496 Eh
Thermal correction to Enthalpy 0.504440 Eh
Thermal correction to Gibbs Free Energy 0.402847 Eh
Sum of electronic and zero-point Energies -1465.528708 Eh
Sum of electronic and thermal Energies -1465.496543 Eh
Sum of electronic and thermal Enthalpies -1465.495599 Eh
Sum of electronic and thermal Free Energies -1465.597191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7486 2.3384 -2.6091 3.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9580 -169.6101 -209.0624 26.4669 -8.3580 3.6430

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