GENERAL INFO

Title: 000145638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 2 O 1 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: -1075.77479572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2174 1.0018 0.3201 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9378 -114.5273 -122.1496 2.9192 4.4067 -3.4870

JOB |

Energies

Energy Value Units
SCF Done: -1075.77467156 Eh
Zero-point correction 0.410505 Eh
Thermal correction to Energy 0.434103 Eh
Thermal correction to Enthalpy 0.435047 Eh
Thermal correction to Gibbs Free Energy 0.355221 Eh
Sum of electronic and zero-point Energies -1075.364167 Eh
Sum of electronic and thermal Energies -1075.340569 Eh
Sum of electronic and thermal Enthalpies -1075.339624 Eh
Sum of electronic and thermal Free Energies -1075.419451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3620 -0.7948 -0.3214 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2982 -113.2450 -122.0474 -2.7216 -5.3264 -2.0335

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