GENERAL INFO

Title: 000225552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18BrNO
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: -496.481103418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3633 -0.3699 1.1133 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6121 -86.6656 -87.0525 -4.3748 -3.8094 -5.3262

JOB |

Energies

Energy Value Units
SCF Done: -496.481068881 Eh
Zero-point correction 0.258769 Eh
Thermal correction to Energy 0.273375 Eh
Thermal correction to Enthalpy 0.274319 Eh
Thermal correction to Gibbs Free Energy 0.213753 Eh
Sum of electronic and zero-point Energies -496.222300 Eh
Sum of electronic and thermal Energies -496.207694 Eh
Sum of electronic and thermal Enthalpies -496.206750 Eh
Sum of electronic and thermal Free Energies -496.267316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2077 -0.5991 -1.3142 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6446 -93.6667 -83.8382 6.1182 0.8873 -5.3042

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