GENERAL INFO

Title: 000118064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 F 1 N 2 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: -867.630122957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 -0.8401 -4.5129 5.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4426 -110.9571 -108.4502 0.9733 4.6832 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -867.630118140 Eh
Zero-point correction 0.332906 Eh
Thermal correction to Energy 0.352559 Eh
Thermal correction to Enthalpy 0.353503 Eh
Thermal correction to Gibbs Free Energy 0.283535 Eh
Sum of electronic and zero-point Energies -867.297212 Eh
Sum of electronic and thermal Energies -867.277560 Eh
Sum of electronic and thermal Enthalpies -867.276615 Eh
Sum of electronic and thermal Free Energies -867.346583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2916 -0.3524 4.8394 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2296 -110.7852 -109.4945 -1.2951 5.5829 -1.9262

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