GENERAL INFO

Title: 000078591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 4 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: -1296.38877164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1831 -0.8999 -1.9190 2.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1065 -139.2710 -131.2024 6.7759 -1.3041 -6.6558

JOB |

Energies

Energy Value Units
SCF Done: -1296.38868890 Eh
Zero-point correction 0.341691 Eh
Thermal correction to Energy 0.362095 Eh
Thermal correction to Enthalpy 0.363039 Eh
Thermal correction to Gibbs Free Energy 0.289891 Eh
Sum of electronic and zero-point Energies -1296.046998 Eh
Sum of electronic and thermal Energies -1296.026594 Eh
Sum of electronic and thermal Enthalpies -1296.025650 Eh
Sum of electronic and thermal Free Energies -1296.098798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 0.5653 -2.0478 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7552 -140.2993 -133.3502 3.3031 3.0726 7.4253

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