GENERAL INFO

Title: 000238911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O2P
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: -1146.04522213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7950 -0.0774 2.2572 2.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1051 -112.7576 -122.2542 -5.1352 5.8414 1.0567

JOB |

Energies

Energy Value Units
SCF Done: -1146.04525011 Eh
Zero-point correction 0.326133 Eh
Thermal correction to Energy 0.346350 Eh
Thermal correction to Enthalpy 0.347294 Eh
Thermal correction to Gibbs Free Energy 0.275335 Eh
Sum of electronic and zero-point Energies -1145.719117 Eh
Sum of electronic and thermal Energies -1145.698901 Eh
Sum of electronic and thermal Enthalpies -1145.697956 Eh
Sum of electronic and thermal Free Energies -1145.769915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6933 0.8772 -2.1174 2.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6245 -114.9555 -121.3783 1.6815 5.9893 2.4074

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