GENERAL INFO

Title: 000063473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 N 2 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: -940.213193926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0444 -3.1222 0.3344 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3020 -129.8524 -116.3506 7.5174 -0.1944 1.8582

JOB |

Energies

Energy Value Units
SCF Done: -940.213183782 Eh
Zero-point correction 0.278209 Eh
Thermal correction to Energy 0.295903 Eh
Thermal correction to Enthalpy 0.296847 Eh
Thermal correction to Gibbs Free Energy 0.231317 Eh
Sum of electronic and zero-point Energies -939.934975 Eh
Sum of electronic and thermal Energies -939.917281 Eh
Sum of electronic and thermal Enthalpies -939.916337 Eh
Sum of electronic and thermal Free Energies -939.981867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0762 3.0728 -0.4006 5.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8152 -129.6980 -116.4254 -7.9429 0.3438 2.1084

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