GENERAL INFO

Title: 000099742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1190.39224169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6225 -0.6266 -4.1572 4.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3828 -127.8549 -131.4087 -7.5086 3.3118 -4.3034

JOB |

Energies

Energy Value Units
SCF Done: -1190.39223386 Eh
Zero-point correction 0.376568 Eh
Thermal correction to Energy 0.400656 Eh
Thermal correction to Enthalpy 0.401601 Eh
Thermal correction to Gibbs Free Energy 0.316317 Eh
Sum of electronic and zero-point Energies -1190.015666 Eh
Sum of electronic and thermal Energies -1189.991577 Eh
Sum of electronic and thermal Enthalpies -1189.990633 Eh
Sum of electronic and thermal Free Energies -1190.075917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -0.2214 -4.1563 4.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2372 -130.1846 -131.8411 -1.3511 3.3946 -3.1273

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