GENERAL INFO

Title: 000020035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 2 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: -908.170251319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8539 0.8233 0.4780 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0217 -97.9195 -108.8852 -8.5202 -5.3008 11.2040

JOB |

Energies

Energy Value Units
SCF Done: -908.170232317 Eh
Zero-point correction 0.258634 Eh
Thermal correction to Energy 0.276464 Eh
Thermal correction to Enthalpy 0.277408 Eh
Thermal correction to Gibbs Free Energy 0.210350 Eh
Sum of electronic and zero-point Energies -907.911599 Eh
Sum of electronic and thermal Energies -907.893768 Eh
Sum of electronic and thermal Enthalpies -907.892824 Eh
Sum of electronic and thermal Free Energies -907.959882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8582 0.8357 0.4203 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2856 -96.3958 -110.3696 -8.9477 -4.7295 10.3572

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