GENERAL INFO

Title: 000219917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22BrNO
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: -574.974831497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2797 3.4684 1.0692 4.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3266 -100.7242 -96.0774 1.3534 5.5376 0.2813

JOB |

Energies

Energy Value Units
SCF Done: -574.974810065 Eh
Zero-point correction 0.313125 Eh
Thermal correction to Energy 0.331453 Eh
Thermal correction to Enthalpy 0.332397 Eh
Thermal correction to Gibbs Free Energy 0.266364 Eh
Sum of electronic and zero-point Energies -574.661685 Eh
Sum of electronic and thermal Energies -574.643357 Eh
Sum of electronic and thermal Enthalpies -574.642413 Eh
Sum of electronic and thermal Free Energies -574.708446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1745 3.6124 0.7674 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8385 -101.0561 -94.4380 -0.9316 4.0132 0.5261

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