GENERAL INFO

Title: 000183671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 O 3 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: -1304.61203878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7832 -0.0580 -1.6176 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1096 -142.3405 -145.9110 -0.7914 -3.3978 -5.6663

JOB |

Energies

Energy Value Units
SCF Done: -1304.61199202 Eh
Zero-point correction 0.391348 Eh
Thermal correction to Energy 0.417019 Eh
Thermal correction to Enthalpy 0.417963 Eh
Thermal correction to Gibbs Free Energy 0.332356 Eh
Sum of electronic and zero-point Energies -1304.220644 Eh
Sum of electronic and thermal Energies -1304.194973 Eh
Sum of electronic and thermal Enthalpies -1304.194029 Eh
Sum of electronic and thermal Free Energies -1304.279636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 0.6286 1.6390 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8903 -127.0512 -146.5389 5.9920 6.4123 1.3141

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