GENERAL INFO

Title: 000276045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16BrNO
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: -533.322823611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8168 -1.1252 4.3760 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1895 -94.4655 -90.4273 -2.2159 -5.8101 -1.7139

JOB |

Energies

Energy Value Units
SCF Done: -533.322653751 Eh
Zero-point correction 0.244618 Eh
Thermal correction to Energy 0.258179 Eh
Thermal correction to Enthalpy 0.259123 Eh
Thermal correction to Gibbs Free Energy 0.203679 Eh
Sum of electronic and zero-point Energies -533.078036 Eh
Sum of electronic and thermal Energies -533.064475 Eh
Sum of electronic and thermal Enthalpies -533.063531 Eh
Sum of electronic and thermal Free Energies -533.118974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9097 -1.4581 4.2586 4.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7133 -92.8007 -91.2275 -0.7155 -5.2394 -4.7150

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