GENERAL INFO

Title: 000033985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 2 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: -1206.31387002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0684 -3.0618 1.4643 4.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2960 -178.5365 -168.2731 2.7689 6.2692 -5.9489

JOB |

Energies

Energy Value Units
SCF Done: -1206.31388229 Eh
Zero-point correction 0.309133 Eh
Thermal correction to Energy 0.335886 Eh
Thermal correction to Enthalpy 0.336830 Eh
Thermal correction to Gibbs Free Energy 0.244827 Eh
Sum of electronic and zero-point Energies -1206.004750 Eh
Sum of electronic and thermal Energies -1205.977996 Eh
Sum of electronic and thermal Enthalpies -1205.977052 Eh
Sum of electronic and thermal Free Energies -1206.069055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8887 -2.1143 2.8498 4.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7268 -182.1567 -170.3046 15.2882 15.1871 -3.2344

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