GENERAL INFO

Title: 000165588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.77906634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7118 -2.8488 3.6913 9.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2666 -133.1383 -145.0139 -10.1901 0.7534 -0.0614

JOB |

Energies

Energy Value Units
SCF Done: -1320.77908592 Eh
Zero-point correction 0.396539 Eh
Thermal correction to Energy 0.422571 Eh
Thermal correction to Enthalpy 0.423515 Eh
Thermal correction to Gibbs Free Energy 0.334854 Eh
Sum of electronic and zero-point Energies -1320.382547 Eh
Sum of electronic and thermal Energies -1320.356515 Eh
Sum of electronic and thermal Enthalpies -1320.355571 Eh
Sum of electronic and thermal Free Energies -1320.444232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2344 0.3556 -3.4982 9.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8769 -131.1465 -144.9053 -4.3123 -0.9520 0.1206

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