GENERAL INFO

Title: 000018030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -672.575529282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9610 4.1612 -0.5377 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3094 -81.4581 -82.1677 10.1278 -0.9458 7.0941

JOB |

Energies

Energy Value Units
SCF Done: -672.575559372 Eh
Zero-point correction 0.215174 Eh
Thermal correction to Energy 0.229350 Eh
Thermal correction to Enthalpy 0.230294 Eh
Thermal correction to Gibbs Free Energy 0.172936 Eh
Sum of electronic and zero-point Energies -672.360385 Eh
Sum of electronic and thermal Energies -672.346210 Eh
Sum of electronic and thermal Enthalpies -672.345266 Eh
Sum of electronic and thermal Free Energies -672.402624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9595 -3.7972 1.7862 4.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8523 -77.3411 -86.6642 -8.5945 3.7449 5.8423

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