GENERAL INFO

Title: 000200353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -812.356339949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4462 -2.0984 0.2178 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6307 -109.6527 -109.9696 3.2920 -0.2431 -0.7556

JOB |

Energies

Energy Value Units
SCF Done: -812.356338830 Eh
Zero-point correction 0.318994 Eh
Thermal correction to Energy 0.336350 Eh
Thermal correction to Enthalpy 0.337295 Eh
Thermal correction to Gibbs Free Energy 0.272064 Eh
Sum of electronic and zero-point Energies -812.037345 Eh
Sum of electronic and thermal Energies -812.019988 Eh
Sum of electronic and thermal Enthalpies -812.019044 Eh
Sum of electronic and thermal Free Energies -812.084275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4685 -2.0819 0.2275 2.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9552 -109.7976 -109.9495 3.0137 -0.3306 -0.6650

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