GENERAL INFO

Title: 000093764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 3 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: -1089.88698760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 0.0616 -4.3177 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3157 -102.6436 -121.7694 0.9654 -12.0031 3.9825

JOB |

Energies

Energy Value Units
SCF Done: -1089.88694647 Eh
Zero-point correction 0.304604 Eh
Thermal correction to Energy 0.323116 Eh
Thermal correction to Enthalpy 0.324061 Eh
Thermal correction to Gibbs Free Energy 0.255093 Eh
Sum of electronic and zero-point Energies -1089.582343 Eh
Sum of electronic and thermal Energies -1089.563830 Eh
Sum of electronic and thermal Enthalpies -1089.562886 Eh
Sum of electronic and thermal Free Energies -1089.631853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2499 -0.0935 -4.3165 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2449 -102.3153 -121.2327 0.9850 -10.3988 3.2754

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