GENERAL INFO

Title: 000112263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1270.64440069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1303 0.1680 -2.0365 2.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0644 -142.7530 -153.4550 0.0282 -0.4283 0.4815

JOB |

Energies

Energy Value Units
SCF Done: -1270.64434435 Eh
Zero-point correction 0.429620 Eh
Thermal correction to Energy 0.456803 Eh
Thermal correction to Enthalpy 0.457748 Eh
Thermal correction to Gibbs Free Energy 0.362954 Eh
Sum of electronic and zero-point Energies -1270.214724 Eh
Sum of electronic and thermal Energies -1270.187541 Eh
Sum of electronic and thermal Enthalpies -1270.186597 Eh
Sum of electronic and thermal Free Energies -1270.281391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -0.1215 2.0448 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9951 -142.7836 -153.4452 -0.1121 -0.0164 0.1599

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