GENERAL INFO

Title: 000223203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20BrNO
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: -649.854308631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 1.8008 -0.3435 2.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9852 -103.7578 -109.9646 -0.2343 -1.5345 -0.1648

JOB |

Energies

Energy Value Units
SCF Done: -649.854351788 Eh
Zero-point correction 0.301164 Eh
Thermal correction to Energy 0.319638 Eh
Thermal correction to Enthalpy 0.320582 Eh
Thermal correction to Gibbs Free Energy 0.254169 Eh
Sum of electronic and zero-point Energies -649.553188 Eh
Sum of electronic and thermal Energies -649.534714 Eh
Sum of electronic and thermal Enthalpies -649.533770 Eh
Sum of electronic and thermal Free Energies -649.600183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3172 -1.9791 -0.2001 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3744 -101.1978 -109.9302 -0.5853 1.4209 -0.4928

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