GENERAL INFO

Title: 000277402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27O3P
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: -1115.48932376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 -0.1428 3.5530 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4726 -115.0159 -123.1874 -2.7131 0.0610 -4.6440

JOB |

Energies

Energy Value Units
SCF Done: -1115.48926758 Eh
Zero-point correction 0.387304 Eh
Thermal correction to Energy 0.410387 Eh
Thermal correction to Enthalpy 0.411331 Eh
Thermal correction to Gibbs Free Energy 0.333316 Eh
Sum of electronic and zero-point Energies -1115.101963 Eh
Sum of electronic and thermal Energies -1115.078881 Eh
Sum of electronic and thermal Enthalpies -1115.077937 Eh
Sum of electronic and thermal Free Energies -1115.155952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0296 0.1588 -3.5271 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5640 -115.1222 -123.5100 2.2973 0.7551 -4.1380

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