GENERAL INFO

Title: 000275575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16BrNO
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: -685.565245747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2402 -1.3157 1.9572 3.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7394 -113.8128 -112.1695 -4.0578 -1.4049 -2.3832

JOB |

Energies

Energy Value Units
SCF Done: -685.565158804 Eh
Zero-point correction 0.269696 Eh
Thermal correction to Energy 0.284619 Eh
Thermal correction to Enthalpy 0.285563 Eh
Thermal correction to Gibbs Free Energy 0.225338 Eh
Sum of electronic and zero-point Energies -685.295462 Eh
Sum of electronic and thermal Energies -685.280540 Eh
Sum of electronic and thermal Enthalpies -685.279596 Eh
Sum of electronic and thermal Free Energies -685.339821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3885 0.5992 2.1247 3.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8395 -114.9698 -111.3763 -6.4479 0.8181 0.4544

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