GENERAL INFO

Title: 000080755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 P 1
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: -961.390417733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3045 0.2229 -1.3714 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9700 -103.2245 -109.2892 -1.0119 -3.8421 3.5583

JOB |

Energies

Energy Value Units
SCF Done: -961.390413208 Eh
Zero-point correction 0.300249 Eh
Thermal correction to Energy 0.316575 Eh
Thermal correction to Enthalpy 0.317519 Eh
Thermal correction to Gibbs Free Energy 0.254892 Eh
Sum of electronic and zero-point Energies -961.090164 Eh
Sum of electronic and thermal Energies -961.073838 Eh
Sum of electronic and thermal Enthalpies -961.072894 Eh
Sum of electronic and thermal Free Energies -961.135521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2877 0.1218 1.3877 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0328 -102.6072 -109.6794 1.3607 -3.7657 -2.8978

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