GENERAL INFO

Title: 000180691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 O 5 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: -1396.01378862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2199 -2.6804 -3.9251 7.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3702 -130.6727 -146.2618 5.6885 4.1535 -1.5421

JOB |

Energies

Energy Value Units
SCF Done: -1396.01377615 Eh
Zero-point correction 0.400316 Eh
Thermal correction to Energy 0.427602 Eh
Thermal correction to Enthalpy 0.428546 Eh
Thermal correction to Gibbs Free Energy 0.338866 Eh
Sum of electronic and zero-point Energies -1395.613460 Eh
Sum of electronic and thermal Energies -1395.586175 Eh
Sum of electronic and thermal Enthalpies -1395.585230 Eh
Sum of electronic and thermal Free Energies -1395.674910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3201 -4.4229 -1.4057 7.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9871 -138.1475 -140.2317 7.2098 -0.6729 -7.2606

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