GENERAL INFO

Title: 000076514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 O 1 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: -1124.60142719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -0.0232 4.2312 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3076 -133.4050 -143.4351 0.0116 0.0537 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1124.60129975 Eh
Zero-point correction 0.534059 Eh
Thermal correction to Energy 0.562158 Eh
Thermal correction to Enthalpy 0.563102 Eh
Thermal correction to Gibbs Free Energy 0.470150 Eh
Sum of electronic and zero-point Energies -1124.067241 Eh
Sum of electronic and thermal Energies -1124.039142 Eh
Sum of electronic and thermal Enthalpies -1124.038198 Eh
Sum of electronic and thermal Free Energies -1124.131149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 0.0057 -4.2315 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3139 -133.4019 -143.8102 -0.0236 0.0957 0.0433

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