GENERAL INFO

Title: 000021933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 F 1 N 1 O 3
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: -963.833301554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4625 5.4538 2.7121 6.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9771 -119.4426 -121.5324 13.9138 1.9388 -2.6401

JOB |

Energies

Energy Value Units
SCF Done: -963.833256715 Eh
Zero-point correction 0.345797 Eh
Thermal correction to Energy 0.367289 Eh
Thermal correction to Enthalpy 0.368233 Eh
Thermal correction to Gibbs Free Energy 0.293025 Eh
Sum of electronic and zero-point Energies -963.487460 Eh
Sum of electronic and thermal Energies -963.465968 Eh
Sum of electronic and thermal Enthalpies -963.465024 Eh
Sum of electronic and thermal Free Energies -963.540231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 -5.8340 -1.7208 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2432 -120.6543 -120.0408 -14.8758 -0.3191 -1.4507

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