GENERAL INFO

Title: 000141426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 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: -861.324005306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 -0.7683 -0.3470 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2549 -83.0115 -83.7644 -5.7423 -1.5098 5.7380

JOB |

Energies

Energy Value Units
SCF Done: -861.323934391 Eh
Zero-point correction 0.255350 Eh
Thermal correction to Energy 0.270478 Eh
Thermal correction to Enthalpy 0.271422 Eh
Thermal correction to Gibbs Free Energy 0.213521 Eh
Sum of electronic and zero-point Energies -861.068584 Eh
Sum of electronic and thermal Energies -861.053457 Eh
Sum of electronic and thermal Enthalpies -861.052512 Eh
Sum of electronic and thermal Free Energies -861.110413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 1.2617 0.0561 1.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8140 -82.1700 -87.8312 0.5314 -0.1762 3.5566

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