GENERAL INFO

Title: 000155247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1262.75337466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1446 1.5334 -3.0458 4.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5817 -113.7503 -126.4668 7.7444 5.2443 -0.5074

JOB |

Energies

Energy Value Units
SCF Done: -1262.75324672 Eh
Zero-point correction 0.263759 Eh
Thermal correction to Energy 0.283780 Eh
Thermal correction to Enthalpy 0.284725 Eh
Thermal correction to Gibbs Free Energy 0.211439 Eh
Sum of electronic and zero-point Energies -1262.489488 Eh
Sum of electronic and thermal Energies -1262.469466 Eh
Sum of electronic and thermal Enthalpies -1262.468522 Eh
Sum of electronic and thermal Free Energies -1262.541807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9877 0.6009 -3.4981 4.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3343 -130.1533 -128.5820 8.7391 -4.2089 4.9865

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