GENERAL INFO

Title: 000067618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1167.78015047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.2946 2.9831 5.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9562 -129.2780 -120.7974 -0.0002 0.0014 7.2211

JOB |

Energies

Energy Value Units
SCF Done: -1167.78007440 Eh
Zero-point correction 0.274336 Eh
Thermal correction to Energy 0.291406 Eh
Thermal correction to Enthalpy 0.292350 Eh
Thermal correction to Gibbs Free Energy 0.225236 Eh
Sum of electronic and zero-point Energies -1167.505739 Eh
Sum of electronic and thermal Energies -1167.488669 Eh
Sum of electronic and thermal Enthalpies -1167.487725 Eh
Sum of electronic and thermal Free Energies -1167.554838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5193 -3.8682 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9572 -123.7893 -124.5072 0.0005 -0.0014 7.3545

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