GENERAL INFO

Title: 000213877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrNO
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: -532.085098045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8750 -0.2786 0.4251 3.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4619 -83.4333 -90.4705 2.3067 -0.4940 0.9392

JOB |

Energies

Energy Value Units
SCF Done: -532.085093394 Eh
Zero-point correction 0.219369 Eh
Thermal correction to Energy 0.233527 Eh
Thermal correction to Enthalpy 0.234472 Eh
Thermal correction to Gibbs Free Energy 0.175430 Eh
Sum of electronic and zero-point Energies -531.865724 Eh
Sum of electronic and thermal Energies -531.851566 Eh
Sum of electronic and thermal Enthalpies -531.850622 Eh
Sum of electronic and thermal Free Energies -531.909664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8816 -0.3420 0.3004 3.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3399 -83.2518 -90.6588 1.9112 -1.1240 0.0335

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