GENERAL INFO

Title: 000265051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19BrNO3P
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: -1292.97466130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4573 -0.9826 -4.1415 6.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5637 -146.4805 -152.3890 1.6543 -6.2690 6.1760

JOB |

Energies

Energy Value Units
SCF Done: -1292.97460270 Eh
Zero-point correction 0.324524 Eh
Thermal correction to Energy 0.348279 Eh
Thermal correction to Enthalpy 0.349224 Eh
Thermal correction to Gibbs Free Energy 0.266923 Eh
Sum of electronic and zero-point Energies -1292.650079 Eh
Sum of electronic and thermal Energies -1292.626323 Eh
Sum of electronic and thermal Enthalpies -1292.625379 Eh
Sum of electronic and thermal Free Energies -1292.707680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6737 1.7127 3.6341 6.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5602 -143.3107 -155.1485 2.3616 9.2987 2.7285

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