GENERAL INFO

Title: 000036983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -848.026254607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0890 2.3162 -0.2938 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5999 -115.3180 -103.8720 -7.6355 4.5284 0.9516

JOB |

Energies

Energy Value Units
SCF Done: -848.026264942 Eh
Zero-point correction 0.280526 Eh
Thermal correction to Energy 0.297130 Eh
Thermal correction to Enthalpy 0.298075 Eh
Thermal correction to Gibbs Free Energy 0.234677 Eh
Sum of electronic and zero-point Energies -847.745739 Eh
Sum of electronic and thermal Energies -847.729135 Eh
Sum of electronic and thermal Enthalpies -847.728190 Eh
Sum of electronic and thermal Free Energies -847.791588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5254 -1.7595 0.1902 2.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3226 -118.2418 -103.5919 -4.6736 -3.1650 2.7638

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