GENERAL INFO

Title: 000014641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9175
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: -812.359190970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5776 1.3227 -1.4668 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0143 -113.6966 -105.8193 -3.1509 1.5001 0.9949

JOB |

Energies

Energy Value Units
SCF Done: -812.359138100 Eh
Zero-point correction 0.319523 Eh
Thermal correction to Energy 0.336607 Eh
Thermal correction to Enthalpy 0.337552 Eh
Thermal correction to Gibbs Free Energy 0.271754 Eh
Sum of electronic and zero-point Energies -812.039615 Eh
Sum of electronic and thermal Energies -812.022531 Eh
Sum of electronic and thermal Enthalpies -812.021587 Eh
Sum of electronic and thermal Free Energies -812.087384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5344 -1.4319 -1.4396 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0000 -113.7158 -105.7041 -3.0215 -1.1426 -0.6437

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