GENERAL INFO

Title: 000064942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Br 1 N 5 O 4
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: -1399.71178808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1590 -0.4930 -0.8146 0.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8556 -181.3947 -187.7832 -1.5545 -18.6087 -5.1243

JOB |

Energies

Energy Value Units
SCF Done: -1399.71175829 Eh
Zero-point correction 0.405794 Eh
Thermal correction to Energy 0.436196 Eh
Thermal correction to Enthalpy 0.437140 Eh
Thermal correction to Gibbs Free Energy 0.338943 Eh
Sum of electronic and zero-point Energies -1399.305964 Eh
Sum of electronic and thermal Energies -1399.275563 Eh
Sum of electronic and thermal Enthalpies -1399.274618 Eh
Sum of electronic and thermal Free Energies -1399.372815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 -0.6108 -0.7405 0.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0881 -183.4464 -188.9653 -3.6792 -18.1514 -6.8183

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