GENERAL INFO

Title: 000187448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 F 1 N 1 O 3 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: -1228.29192042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2573 -0.6061 -2.3625 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4878 -106.8027 -124.3930 -15.7659 -5.0502 1.0867

JOB |

Energies

Energy Value Units
SCF Done: -1228.29193106 Eh
Zero-point correction 0.325043 Eh
Thermal correction to Energy 0.346913 Eh
Thermal correction to Enthalpy 0.347857 Eh
Thermal correction to Gibbs Free Energy 0.270127 Eh
Sum of electronic and zero-point Energies -1227.966888 Eh
Sum of electronic and thermal Energies -1227.945018 Eh
Sum of electronic and thermal Enthalpies -1227.944074 Eh
Sum of electronic and thermal Free Energies -1228.021804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4216 -0.3481 -2.0984 4.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9475 -102.9917 -122.7163 -11.7301 0.1097 -0.2770

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