GENERAL INFO

Title: 000277405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29O3P
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: -1116.70108312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9741 0.1074 -3.9447 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1760 -114.8911 -127.7309 2.7221 10.5300 -3.0542

JOB |

Energies

Energy Value Units
SCF Done: -1116.70101765 Eh
Zero-point correction 0.410604 Eh
Thermal correction to Energy 0.432292 Eh
Thermal correction to Enthalpy 0.433236 Eh
Thermal correction to Gibbs Free Energy 0.359045 Eh
Sum of electronic and zero-point Energies -1116.290413 Eh
Sum of electronic and thermal Energies -1116.268726 Eh
Sum of electronic and thermal Enthalpies -1116.267782 Eh
Sum of electronic and thermal Free Energies -1116.341972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 -0.1925 -3.9532 4.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4999 -114.2257 -128.2608 2.9471 -10.2435 1.7442

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