GENERAL INFO

Title: 000194345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 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: -1287.52614635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9262 -8.8503 10.6212 13.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6051 -102.0077 -140.5311 20.5884 -31.1637 -16.1583

JOB |

Energies

Energy Value Units
SCF Done: -1287.52620874 Eh
Zero-point correction 0.482306 Eh
Thermal correction to Energy 0.509678 Eh
Thermal correction to Enthalpy 0.510622 Eh
Thermal correction to Gibbs Free Energy 0.421758 Eh
Sum of electronic and zero-point Energies -1287.043903 Eh
Sum of electronic and thermal Energies -1287.016531 Eh
Sum of electronic and thermal Enthalpies -1287.015587 Eh
Sum of electronic and thermal Free Energies -1287.104451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0056 12.3591 6.1691 13.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6416 -121.6187 -144.2218 44.9230 20.0015 -7.6262

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