GENERAL INFO

Title: 000101213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 O 1
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: -700.428731760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5164 -1.6991 0.8815 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2481 -104.0871 -114.4372 3.5349 5.9639 -6.2175

JOB |

Energies

Energy Value Units
SCF Done: -700.428798637 Eh
Zero-point correction 0.234516 Eh
Thermal correction to Energy 0.249985 Eh
Thermal correction to Enthalpy 0.250929 Eh
Thermal correction to Gibbs Free Energy 0.188044 Eh
Sum of electronic and zero-point Energies -700.194283 Eh
Sum of electronic and thermal Energies -700.178813 Eh
Sum of electronic and thermal Enthalpies -700.177869 Eh
Sum of electronic and thermal Free Energies -700.240754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6787 -1.4955 1.1108 1.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6220 -105.2786 -112.2166 7.1833 5.1924 -6.2708

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