GENERAL INFO

Title: 000043130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -851.599579211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8432 -0.8588 1.7101 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0084 -120.2172 -110.2062 -2.6943 1.6248 2.5737

JOB |

Energies

Energy Value Units
SCF Done: -851.599475028 Eh
Zero-point correction 0.347436 Eh
Thermal correction to Energy 0.364942 Eh
Thermal correction to Enthalpy 0.365886 Eh
Thermal correction to Gibbs Free Energy 0.300130 Eh
Sum of electronic and zero-point Energies -851.252039 Eh
Sum of electronic and thermal Energies -851.234533 Eh
Sum of electronic and thermal Enthalpies -851.233589 Eh
Sum of electronic and thermal Free Energies -851.299345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 -1.0457 -1.5190 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8407 -121.0729 -109.6072 2.6860 1.1562 -0.8143

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