GENERAL INFO

Title: 000140227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -1005.42177464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -1.7951 0.0006 1.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7104 -119.9554 -123.7285 -0.0141 -0.0051 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1005.42176971 Eh
Zero-point correction 0.412847 Eh
Thermal correction to Energy 0.435118 Eh
Thermal correction to Enthalpy 0.436062 Eh
Thermal correction to Gibbs Free Energy 0.363409 Eh
Sum of electronic and zero-point Energies -1005.008923 Eh
Sum of electronic and thermal Energies -1004.986652 Eh
Sum of electronic and thermal Enthalpies -1004.985708 Eh
Sum of electronic and thermal Free Energies -1005.058361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0408 1.7948 0.0001 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7109 -119.6677 -123.7285 0.0374 0.0001 -0.0001

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