GENERAL INFO

Title: 000181600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 2
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: -698.093272065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 2.1032 -0.1462 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0437 -116.7589 -100.8021 -7.8113 6.4771 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -698.093303113 Eh
Zero-point correction 0.198921 Eh
Thermal correction to Energy 0.214879 Eh
Thermal correction to Enthalpy 0.215824 Eh
Thermal correction to Gibbs Free Energy 0.154548 Eh
Sum of electronic and zero-point Energies -697.894382 Eh
Sum of electronic and thermal Energies -697.878424 Eh
Sum of electronic and thermal Enthalpies -697.877480 Eh
Sum of electronic and thermal Free Energies -697.938755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 1.7639 0.2081 2.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3185 -115.0305 -101.5735 -6.6304 4.4391 -2.9666

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