GENERAL INFO

Title: 000280317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14BrNO
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: -760.477000578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5980 5.5487 -2.1579 6.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9378 -123.0675 -118.1361 -7.0654 1.9112 -1.0297

JOB |

Energies

Energy Value Units
SCF Done: -760.477018381 Eh
Zero-point correction 0.256527 Eh
Thermal correction to Energy 0.273081 Eh
Thermal correction to Enthalpy 0.274025 Eh
Thermal correction to Gibbs Free Energy 0.210403 Eh
Sum of electronic and zero-point Energies -760.220491 Eh
Sum of electronic and thermal Energies -760.203938 Eh
Sum of electronic and thermal Enthalpies -760.202993 Eh
Sum of electronic and thermal Free Energies -760.266615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8418 5.1615 -0.8956 6.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1381 -116.0626 -118.7091 -3.9592 -1.4141 -2.4601

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