GENERAL INFO

Title: 000101117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81011
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: -416.797794654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5589 -1.6758 2.1237 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4397 -77.2912 -68.5986 -0.1348 7.0844 -3.1208

JOB |

Energies

Energy Value Units
SCF Done: -416.797775103 Eh
Zero-point correction 0.183817 Eh
Thermal correction to Energy 0.194210 Eh
Thermal correction to Enthalpy 0.195154 Eh
Thermal correction to Gibbs Free Energy 0.146714 Eh
Sum of electronic and zero-point Energies -416.613958 Eh
Sum of electronic and thermal Energies -416.603565 Eh
Sum of electronic and thermal Enthalpies -416.602621 Eh
Sum of electronic and thermal Free Energies -416.651061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 -0.0592 2.7287 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1582 -68.6712 -70.2188 8.2661 0.6402 6.3863

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