GENERAL INFO

Title: 000043306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 N 1 O 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: -770.651186884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6048 -3.0690 -0.8526 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4881 -105.5418 -89.1370 -12.5212 -3.8296 -3.5595

JOB |

Energies

Energy Value Units
SCF Done: -770.651175565 Eh
Zero-point correction 0.240660 Eh
Thermal correction to Energy 0.258128 Eh
Thermal correction to Enthalpy 0.259072 Eh
Thermal correction to Gibbs Free Energy 0.193660 Eh
Sum of electronic and zero-point Energies -770.410516 Eh
Sum of electronic and thermal Energies -770.393048 Eh
Sum of electronic and thermal Enthalpies -770.392104 Eh
Sum of electronic and thermal Free Energies -770.457516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -2.1928 -2.3152 3.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6053 -97.5830 -96.8713 -8.6535 -9.8347 -8.7803

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