GENERAL INFO

Title: 000140117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73948
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: -1152.77513826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1321 -0.2014 -2.3121 2.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4953 -122.8707 -138.9957 -0.7536 -1.0475 -0.3356

JOB |

Energies

Energy Value Units
SCF Done: -1152.77514690 Eh
Zero-point correction 0.348460 Eh
Thermal correction to Energy 0.369722 Eh
Thermal correction to Enthalpy 0.370666 Eh
Thermal correction to Gibbs Free Energy 0.297296 Eh
Sum of electronic and zero-point Energies -1152.426686 Eh
Sum of electronic and thermal Energies -1152.405425 Eh
Sum of electronic and thermal Enthalpies -1152.404481 Eh
Sum of electronic and thermal Free Energies -1152.477851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 -0.2416 -2.2955 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9692 -127.6673 -138.2914 -3.1700 0.0809 -2.0411

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