GENERAL INFO

Title: 000258624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2O3P
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: -1066.68052933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 1.8596 -2.0405 2.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7888 -101.1256 -110.4788 -3.9772 -8.4740 0.8491

JOB |

Energies

Energy Value Units
SCF Done: -1066.68054188 Eh
Zero-point correction 0.264347 Eh
Thermal correction to Energy 0.283137 Eh
Thermal correction to Enthalpy 0.284082 Eh
Thermal correction to Gibbs Free Energy 0.214726 Eh
Sum of electronic and zero-point Energies -1066.416195 Eh
Sum of electronic and thermal Energies -1066.397405 Eh
Sum of electronic and thermal Enthalpies -1066.396460 Eh
Sum of electronic and thermal Free Energies -1066.465816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 2.4693 1.2353 2.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7892 -102.7130 -108.9209 1.0316 -9.2450 -3.9864

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