GENERAL INFO

Title: 000261708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23N2O3P
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: -1070.23922015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4673 0.3412 -2.4752 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0904 -97.7999 -110.8890 3.0214 11.5030 1.5676

JOB |

Energies

Energy Value Units
SCF Done: -1070.23914545 Eh
Zero-point correction 0.329147 Eh
Thermal correction to Energy 0.351157 Eh
Thermal correction to Enthalpy 0.352101 Eh
Thermal correction to Gibbs Free Energy 0.275644 Eh
Sum of electronic and zero-point Energies -1069.909998 Eh
Sum of electronic and thermal Energies -1069.887989 Eh
Sum of electronic and thermal Enthalpies -1069.887045 Eh
Sum of electronic and thermal Free Energies -1069.963501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1593 -1.1697 2.8557 6.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6879 -95.9918 -112.7859 -4.3982 -9.8084 2.2064

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