GENERAL INFO

Title: 000037373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1001.63919498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6034 0.4048 0.8407 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8529 -109.5502 -133.8885 0.6826 4.2739 -0.6653

JOB |

Energies

Energy Value Units
SCF Done: -1001.63923705 Eh
Zero-point correction 0.339739 Eh
Thermal correction to Energy 0.360508 Eh
Thermal correction to Enthalpy 0.361452 Eh
Thermal correction to Gibbs Free Energy 0.288562 Eh
Sum of electronic and zero-point Energies -1001.299498 Eh
Sum of electronic and thermal Energies -1001.278729 Eh
Sum of electronic and thermal Enthalpies -1001.277785 Eh
Sum of electronic and thermal Free Energies -1001.350675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 0.1537 -0.8338 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1880 -109.8463 -134.0002 -1.7688 4.1929 0.1381

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