GENERAL INFO

Title: 000053992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.11667341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3116 -3.7901 -3.6574 13.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2026 -88.0319 -100.8563 -2.4848 -9.3938 -1.2396

JOB |

Energies

Energy Value Units
SCF Done: -1126.11664923 Eh
Zero-point correction 0.292827 Eh
Thermal correction to Energy 0.313151 Eh
Thermal correction to Enthalpy 0.314095 Eh
Thermal correction to Gibbs Free Energy 0.241766 Eh
Sum of electronic and zero-point Energies -1125.823823 Eh
Sum of electronic and thermal Energies -1125.803498 Eh
Sum of electronic and thermal Enthalpies -1125.802554 Eh
Sum of electronic and thermal Free Energies -1125.874884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3300 4.2888 3.2046 14.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8973 -88.5678 -100.9999 1.9683 7.3966 -3.0220

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