GENERAL INFO

Title: 000027196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 3 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: -1051.23121202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.0109 -0.5930 0.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6721 -99.7124 -122.5346 -0.0039 0.2594 -0.3504

JOB |

Energies

Energy Value Units
SCF Done: -1051.23123332 Eh
Zero-point correction 0.345418 Eh
Thermal correction to Energy 0.366700 Eh
Thermal correction to Enthalpy 0.367644 Eh
Thermal correction to Gibbs Free Energy 0.296743 Eh
Sum of electronic and zero-point Energies -1050.885816 Eh
Sum of electronic and thermal Energies -1050.864534 Eh
Sum of electronic and thermal Enthalpies -1050.863589 Eh
Sum of electronic and thermal Free Energies -1050.934491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 0.0055 0.5930 0.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6684 -99.7089 -122.2238 -0.0064 0.0056 -0.0105

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