GENERAL INFO

Title: 000143403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -926.929454558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 0.3993 -1.0716 1.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3452 -108.1996 -107.6305 1.4346 1.4170 -3.2914

JOB |

Energies

Energy Value Units
SCF Done: -926.929389527 Eh
Zero-point correction 0.359192 Eh
Thermal correction to Energy 0.378923 Eh
Thermal correction to Enthalpy 0.379868 Eh
Thermal correction to Gibbs Free Energy 0.307064 Eh
Sum of electronic and zero-point Energies -926.570197 Eh
Sum of electronic and thermal Energies -926.550466 Eh
Sum of electronic and thermal Enthalpies -926.549522 Eh
Sum of electronic and thermal Free Energies -926.622325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 0.3881 1.0980 1.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5397 -108.6611 -107.2840 -1.3876 1.0724 3.2126

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