GENERAL INFO

Title: 000132434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 3 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: -716.438151853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6956 -2.5161 -0.0488 6.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5425 -95.0237 -109.7542 -14.4438 0.4898 1.7198

JOB |

Energies

Energy Value Units
SCF Done: -716.438132532 Eh
Zero-point correction 0.221406 Eh
Thermal correction to Energy 0.236827 Eh
Thermal correction to Enthalpy 0.237772 Eh
Thermal correction to Gibbs Free Energy 0.177704 Eh
Sum of electronic and zero-point Energies -716.216726 Eh
Sum of electronic and thermal Energies -716.201305 Eh
Sum of electronic and thermal Enthalpies -716.200361 Eh
Sum of electronic and thermal Free Energies -716.260428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8108 -2.2379 -0.0306 6.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9072 -94.3986 -109.7348 -14.6259 0.8241 1.9202

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