GENERAL INFO

Title: 000020032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 N 1 O 2
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: -810.212912262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4406 1.2805 2.5331 2.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5792 -107.1514 -97.0249 3.6878 6.7680 -6.0662

JOB |

Energies

Energy Value Units
SCF Done: -810.212899274 Eh
Zero-point correction 0.287781 Eh
Thermal correction to Energy 0.306282 Eh
Thermal correction to Enthalpy 0.307226 Eh
Thermal correction to Gibbs Free Energy 0.235000 Eh
Sum of electronic and zero-point Energies -809.925118 Eh
Sum of electronic and thermal Energies -809.906617 Eh
Sum of electronic and thermal Enthalpies -809.905673 Eh
Sum of electronic and thermal Free Energies -809.977899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -2.3331 -1.6152 2.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5475 -109.7239 -94.2923 -6.6559 -4.0653 0.9395

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