GENERAL INFO

Title: 000117840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -728.216433759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 -0.5890 -1.0313 1.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7582 -73.2120 -69.3312 -2.5838 -1.8984 -2.4302

JOB |

Energies

Energy Value Units
SCF Done: -728.216443904 Eh
Zero-point correction 0.173704 Eh
Thermal correction to Energy 0.185266 Eh
Thermal correction to Enthalpy 0.186210 Eh
Thermal correction to Gibbs Free Energy 0.135084 Eh
Sum of electronic and zero-point Energies -728.042740 Eh
Sum of electronic and thermal Energies -728.031178 Eh
Sum of electronic and thermal Enthalpies -728.030234 Eh
Sum of electronic and thermal Free Energies -728.081360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 0.2982 1.1317 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5702 -68.7705 -73.6165 0.2176 -2.7899 2.1342

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