GENERAL INFO

Title: 000223597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrNO
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: -686.772082062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2041 -1.8194 -0.0014 2.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5241 -114.8388 -114.1901 13.7189 0.0026 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -686.772145897 Eh
Zero-point correction 0.289828 Eh
Thermal correction to Energy 0.305950 Eh
Thermal correction to Enthalpy 0.306894 Eh
Thermal correction to Gibbs Free Energy 0.243989 Eh
Sum of electronic and zero-point Energies -686.482318 Eh
Sum of electronic and thermal Energies -686.466196 Eh
Sum of electronic and thermal Enthalpies -686.465252 Eh
Sum of electronic and thermal Free Energies -686.528157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 1.9328 0.0007 2.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2407 -119.4318 -114.1891 -11.6517 -0.0038 0.0004

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