GENERAL INFO

Title: 000038503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -979.459044666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2398 5.9032 -1.6540 6.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7930 -130.0669 -129.0949 -6.1301 5.5584 1.6281

JOB |

Energies

Energy Value Units
SCF Done: -979.459001620 Eh
Zero-point correction 0.306316 Eh
Thermal correction to Energy 0.326070 Eh
Thermal correction to Enthalpy 0.327014 Eh
Thermal correction to Gibbs Free Energy 0.257622 Eh
Sum of electronic and zero-point Energies -979.152686 Eh
Sum of electronic and thermal Energies -979.132932 Eh
Sum of electronic and thermal Enthalpies -979.131987 Eh
Sum of electronic and thermal Free Energies -979.201380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3439 5.9689 1.1292 6.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3723 -130.4923 -128.3507 6.1216 5.0541 -1.1112

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