GENERAL INFO

Title: 000088645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -691.426557123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6368 -0.4040 1.2511 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9256 -64.2280 -73.2493 -2.0984 3.0518 -1.4595

JOB |

Energies

Energy Value Units
SCF Done: -691.426541945 Eh
Zero-point correction 0.190884 Eh
Thermal correction to Energy 0.201770 Eh
Thermal correction to Enthalpy 0.202714 Eh
Thermal correction to Gibbs Free Energy 0.153968 Eh
Sum of electronic and zero-point Energies -691.235658 Eh
Sum of electronic and thermal Energies -691.224772 Eh
Sum of electronic and thermal Enthalpies -691.223828 Eh
Sum of electronic and thermal Free Energies -691.272574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6440 0.5654 1.1834 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5315 -63.9950 -73.4370 -2.2369 -2.5145 0.3314

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