GENERAL INFO

Title: 000025115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 F 1 N 1 O 2
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: -1000.44653342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6204 1.0739 2.0090 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7914 -117.8290 -129.4888 4.7006 8.0919 -1.4470

JOB |

Energies

Energy Value Units
SCF Done: -1000.44645659 Eh
Zero-point correction 0.316575 Eh
Thermal correction to Energy 0.336875 Eh
Thermal correction to Enthalpy 0.337819 Eh
Thermal correction to Gibbs Free Energy 0.266054 Eh
Sum of electronic and zero-point Energies -1000.129882 Eh
Sum of electronic and thermal Energies -1000.109582 Eh
Sum of electronic and thermal Enthalpies -1000.108638 Eh
Sum of electronic and thermal Free Energies -1000.180403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4897 -0.5291 2.3050 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3214 -118.1044 -130.3178 2.7926 -8.7756 -1.1522

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