GENERAL INFO

Title: 000297743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23Br2NO
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: -703.063236522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5767 0.0934 -3.6459 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1237 -131.5651 -130.8307 10.1893 13.7159 -3.7453

JOB |

Energies

Energy Value Units
SCF Done: -703.063081290 Eh
Zero-point correction 0.341828 Eh
Thermal correction to Energy 0.364467 Eh
Thermal correction to Enthalpy 0.365412 Eh
Thermal correction to Gibbs Free Energy 0.281798 Eh
Sum of electronic and zero-point Energies -702.721254 Eh
Sum of electronic and thermal Energies -702.698614 Eh
Sum of electronic and thermal Enthalpies -702.697670 Eh
Sum of electronic and thermal Free Energies -702.781283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4646 0.2071 -3.6572 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6274 -136.8678 -128.8278 9.3980 10.1248 -9.8795

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