GENERAL INFO

Title: 000281236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N2O2P
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: -1148.49849105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 0.2591 -5.3683 5.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1576 -115.9885 -133.2934 1.9487 -5.5458 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -1148.49853257 Eh
Zero-point correction 0.370997 Eh
Thermal correction to Energy 0.393708 Eh
Thermal correction to Enthalpy 0.394653 Eh
Thermal correction to Gibbs Free Energy 0.320295 Eh
Sum of electronic and zero-point Energies -1148.127536 Eh
Sum of electronic and thermal Energies -1148.104824 Eh
Sum of electronic and thermal Enthalpies -1148.103880 Eh
Sum of electronic and thermal Free Energies -1148.178238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 0.1050 -5.2668 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4291 -115.8333 -133.6640 1.8762 -2.8551 -1.0298

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