GENERAL INFO

Title: 000290886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15P
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: -1111.15845435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -0.2542 1.5845 1.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4065 -117.2143 -131.2142 -4.0143 -0.7345 3.3577

JOB |

Energies

Energy Value Units
SCF Done: -1111.15847463 Eh
Zero-point correction 0.278353 Eh
Thermal correction to Energy 0.296799 Eh
Thermal correction to Enthalpy 0.297743 Eh
Thermal correction to Gibbs Free Energy 0.226551 Eh
Sum of electronic and zero-point Energies -1110.880122 Eh
Sum of electronic and thermal Energies -1110.861676 Eh
Sum of electronic and thermal Enthalpies -1110.860732 Eh
Sum of electronic and thermal Free Energies -1110.931924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 -0.2951 1.5781 1.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4591 -117.3464 -130.9361 -4.0583 -1.0459 3.7749

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