GENERAL INFO

Title: 000080271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50826
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: -1152.87507129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0106 0.3429 0.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7782 -127.6972 -135.1109 0.0609 0.1660 0.3287

JOB |

Energies

Energy Value Units
SCF Done: -1152.87503216 Eh
Zero-point correction 0.349981 Eh
Thermal correction to Energy 0.371237 Eh
Thermal correction to Enthalpy 0.372181 Eh
Thermal correction to Gibbs Free Energy 0.298663 Eh
Sum of electronic and zero-point Energies -1152.525051 Eh
Sum of electronic and thermal Energies -1152.503795 Eh
Sum of electronic and thermal Enthalpies -1152.502851 Eh
Sum of electronic and thermal Free Energies -1152.576369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -0.0072 -0.3429 0.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6492 -127.8114 -135.0652 -0.0181 -0.0307 -0.0265

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