GENERAL INFO

Title: 000101659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 F 1 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: -1096.47186274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5839 3.7679 4.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4206 -118.3822 -111.8867 -0.0046 -0.0047 -1.2305

JOB |

Energies

Energy Value Units
SCF Done: -1096.47191732 Eh
Zero-point correction 0.355108 Eh
Thermal correction to Energy 0.372926 Eh
Thermal correction to Enthalpy 0.373870 Eh
Thermal correction to Gibbs Free Energy 0.308622 Eh
Sum of electronic and zero-point Energies -1096.116809 Eh
Sum of electronic and thermal Energies -1096.098991 Eh
Sum of electronic and thermal Enthalpies -1096.098047 Eh
Sum of electronic and thermal Free Energies -1096.163295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.8267 -3.5891 4.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4170 -117.3823 -112.6824 0.0040 0.0055 -1.9246

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