GENERAL INFO

Title: 000139530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -734.229010335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 -0.4406 -1.2115 1.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4186 -77.6118 -79.9080 0.8988 -0.3905 -1.4285

JOB |

Energies

Energy Value Units
SCF Done: -734.229013188 Eh
Zero-point correction 0.283989 Eh
Thermal correction to Energy 0.300106 Eh
Thermal correction to Enthalpy 0.301050 Eh
Thermal correction to Gibbs Free Energy 0.238239 Eh
Sum of electronic and zero-point Energies -733.945024 Eh
Sum of electronic and thermal Energies -733.928907 Eh
Sum of electronic and thermal Enthalpies -733.927963 Eh
Sum of electronic and thermal Free Energies -733.990774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1566 -0.4168 1.2196 1.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4109 -77.5482 -79.8738 -0.9108 -0.3873 1.3360

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