GENERAL INFO

Title: 000080970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1042.29500491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.4774 -1.2482 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1231 -121.9205 -123.9365 -3.6468 2.0036 2.5953

JOB |

Energies

Energy Value Units
SCF Done: -1042.29506117 Eh
Zero-point correction 0.405678 Eh
Thermal correction to Energy 0.424452 Eh
Thermal correction to Enthalpy 0.425396 Eh
Thermal correction to Gibbs Free Energy 0.357855 Eh
Sum of electronic and zero-point Energies -1041.889383 Eh
Sum of electronic and thermal Energies -1041.870609 Eh
Sum of electronic and thermal Enthalpies -1041.869665 Eh
Sum of electronic and thermal Free Energies -1041.937206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.4101 1.2706 1.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8352 -121.0700 -124.1225 3.6265 -2.3848 2.3205

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