GENERAL INFO

Title: 000142371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -918.567146034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4894 -1.3501 -0.4319 1.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4692 -95.6120 -101.2975 -0.4642 0.6438 7.6183

JOB |

Energies

Energy Value Units
SCF Done: -918.567158112 Eh
Zero-point correction 0.208567 Eh
Thermal correction to Energy 0.220890 Eh
Thermal correction to Enthalpy 0.221834 Eh
Thermal correction to Gibbs Free Energy 0.169230 Eh
Sum of electronic and zero-point Energies -918.358591 Eh
Sum of electronic and thermal Energies -918.346268 Eh
Sum of electronic and thermal Enthalpies -918.345324 Eh
Sum of electronic and thermal Free Energies -918.397928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4851 1.3948 0.2622 1.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4658 -90.2460 -106.4331 -0.1570 -0.3724 -1.7007

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