GENERAL INFO

Title: 000186323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1266.34729759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2812 3.4644 3.0912 6.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5178 -124.9459 -127.8928 22.0398 10.3608 -11.2413

JOB |

Energies

Energy Value Units
SCF Done: -1266.34721796 Eh
Zero-point correction 0.333881 Eh
Thermal correction to Energy 0.354690 Eh
Thermal correction to Enthalpy 0.355635 Eh
Thermal correction to Gibbs Free Energy 0.280874 Eh
Sum of electronic and zero-point Energies -1266.013337 Eh
Sum of electronic and thermal Energies -1265.992527 Eh
Sum of electronic and thermal Enthalpies -1265.991583 Eh
Sum of electronic and thermal Free Energies -1266.066344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9563 1.9832 -3.3745 6.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4259 -113.1405 -129.9606 -14.1089 12.9314 7.7208

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