GENERAL INFO

Title: 000026990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 O 2 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: -993.829503354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 1.0395 3.5067 3.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0898 -92.2072 -111.3189 -0.1682 0.1224 -1.2507

JOB |

Energies

Energy Value Units
SCF Done: -993.829474401 Eh
Zero-point correction 0.300886 Eh
Thermal correction to Energy 0.320370 Eh
Thermal correction to Enthalpy 0.321315 Eh
Thermal correction to Gibbs Free Energy 0.253280 Eh
Sum of electronic and zero-point Energies -993.528588 Eh
Sum of electronic and thermal Energies -993.509104 Eh
Sum of electronic and thermal Enthalpies -993.508160 Eh
Sum of electronic and thermal Free Energies -993.576194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4293 -1.0586 -3.4739 3.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5727 -92.0032 -109.8864 1.4528 2.1230 -1.2108

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