GENERAL INFO

Title: 000058686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 1 N 1 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: -416.757296096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -1.0422 1.6076 1.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4405 -72.4008 -68.5721 -6.7961 4.7478 1.3382

JOB |

Energies

Energy Value Units
SCF Done: -416.757330132 Eh
Zero-point correction 0.179177 Eh
Thermal correction to Energy 0.191476 Eh
Thermal correction to Enthalpy 0.192420 Eh
Thermal correction to Gibbs Free Energy 0.137943 Eh
Sum of electronic and zero-point Energies -416.578153 Eh
Sum of electronic and thermal Energies -416.565854 Eh
Sum of electronic and thermal Enthalpies -416.564910 Eh
Sum of electronic and thermal Free Energies -416.619387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 -1.6352 -1.0786 1.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3556 -70.1910 -68.0816 9.1786 2.0191 1.0642

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