GENERAL INFO

Title: 000043143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29462
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: -851.606688235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2717 -2.4174 1.3137 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1062 -108.3741 -117.4540 -0.1729 3.4405 0.6775

JOB |

Energies

Energy Value Units
SCF Done: -851.606714259 Eh
Zero-point correction 0.345586 Eh
Thermal correction to Energy 0.364807 Eh
Thermal correction to Enthalpy 0.365752 Eh
Thermal correction to Gibbs Free Energy 0.295524 Eh
Sum of electronic and zero-point Energies -851.261128 Eh
Sum of electronic and thermal Energies -851.241907 Eh
Sum of electronic and thermal Enthalpies -851.240963 Eh
Sum of electronic and thermal Free Energies -851.311190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 -2.6362 -0.7766 2.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9816 -109.0400 -117.0224 0.6022 3.3129 -2.5936

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