GENERAL INFO

Title: 000043118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 N 1 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: -735.052739110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 -1.6957 2.6386 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7773 -90.7015 -97.1924 0.3146 6.5574 -4.6275

JOB |

Energies

Energy Value Units
SCF Done: -735.052703070 Eh
Zero-point correction 0.282409 Eh
Thermal correction to Energy 0.298542 Eh
Thermal correction to Enthalpy 0.299487 Eh
Thermal correction to Gibbs Free Energy 0.237169 Eh
Sum of electronic and zero-point Energies -734.770294 Eh
Sum of electronic and thermal Energies -734.754161 Eh
Sum of electronic and thermal Enthalpies -734.753216 Eh
Sum of electronic and thermal Free Energies -734.815534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0868 -2.7228 -1.5546 3.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5590 -88.1010 -100.1188 1.9039 5.9355 0.0162

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