GENERAL INFO

Title: 000080362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1152.87565369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 0.4424 1.9723 2.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2983 -128.2809 -134.6897 -1.2151 -0.6323 0.9119

JOB |

Energies

Energy Value Units
SCF Done: -1152.87559652 Eh
Zero-point correction 0.348869 Eh
Thermal correction to Energy 0.369267 Eh
Thermal correction to Enthalpy 0.370211 Eh
Thermal correction to Gibbs Free Energy 0.295343 Eh
Sum of electronic and zero-point Energies -1152.526727 Eh
Sum of electronic and thermal Energies -1152.506330 Eh
Sum of electronic and thermal Enthalpies -1152.505386 Eh
Sum of electronic and thermal Free Energies -1152.580254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1876 0.6290 1.9385 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0180 -128.5082 -134.7943 -0.3446 -0.5687 0.2832

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