GENERAL INFO

Title: 000114260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -1098.03151878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -0.8070 -0.8695 1.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4580 -116.2524 -121.0456 -1.8988 0.8224 -0.6596

JOB |

Energies

Energy Value Units
SCF Done: -1098.03141682 Eh
Zero-point correction 0.441973 Eh
Thermal correction to Energy 0.467081 Eh
Thermal correction to Enthalpy 0.468025 Eh
Thermal correction to Gibbs Free Energy 0.384212 Eh
Sum of electronic and zero-point Energies -1097.589444 Eh
Sum of electronic and thermal Energies -1097.564336 Eh
Sum of electronic and thermal Enthalpies -1097.563392 Eh
Sum of electronic and thermal Free Energies -1097.647204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2231 -0.1419 -0.6635 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9707 -116.2677 -121.2132 1.9666 0.0970 0.9272

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