GENERAL INFO

Title: 000036261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -999.261366478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3071 -2.9097 -1.3636 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0845 -132.0778 -128.6269 3.2307 -5.8368 6.0252

JOB |

Energies

Energy Value Units
SCF Done: -999.261343654 Eh
Zero-point correction 0.294224 Eh
Thermal correction to Energy 0.313879 Eh
Thermal correction to Enthalpy 0.314824 Eh
Thermal correction to Gibbs Free Energy 0.244418 Eh
Sum of electronic and zero-point Energies -998.967120 Eh
Sum of electronic and thermal Energies -998.947464 Eh
Sum of electronic and thermal Enthalpies -998.946520 Eh
Sum of electronic and thermal Free Energies -999.016926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4329 -2.9652 1.2011 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6621 -131.8845 -128.4482 -2.5539 -6.9405 -6.2594

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