GENERAL INFO

Title: 000272352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19P
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: -1113.61958602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 0.7274 -1.6922 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5230 -120.3250 -128.7395 0.4156 -0.4506 0.4998

JOB |

Energies

Energy Value Units
SCF Done: -1113.61957087 Eh
Zero-point correction 0.322124 Eh
Thermal correction to Energy 0.342367 Eh
Thermal correction to Enthalpy 0.343311 Eh
Thermal correction to Gibbs Free Energy 0.267320 Eh
Sum of electronic and zero-point Energies -1113.297447 Eh
Sum of electronic and thermal Energies -1113.277204 Eh
Sum of electronic and thermal Enthalpies -1113.276259 Eh
Sum of electronic and thermal Free Energies -1113.352251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 -0.7734 -1.6717 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5366 -120.3977 -128.6219 0.5373 0.1962 -0.7831

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