GENERAL INFO

Title: 000027618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -850.389239389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5350 2.9200 -0.3531 2.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3571 -113.2129 -111.4330 5.4835 -5.0078 1.0263

JOB |

Energies

Energy Value Units
SCF Done: -850.389149260 Eh
Zero-point correction 0.324255 Eh
Thermal correction to Energy 0.342112 Eh
Thermal correction to Enthalpy 0.343056 Eh
Thermal correction to Gibbs Free Energy 0.274732 Eh
Sum of electronic and zero-point Energies -850.064894 Eh
Sum of electronic and thermal Energies -850.047037 Eh
Sum of electronic and thermal Enthalpies -850.046093 Eh
Sum of electronic and thermal Free Energies -850.114418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 -2.5710 -1.4318 2.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5156 -112.2718 -112.4321 2.8996 6.5166 -1.4058

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