GENERAL INFO

Title: 000256217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F2NO
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: -756.882820415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 -1.9381 -3.9036 4.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6611 -84.2125 -92.0385 -12.5040 5.5784 3.7168

JOB |

Energies

Energy Value Units
SCF Done: -756.882812903 Eh
Zero-point correction 0.242646 Eh
Thermal correction to Energy 0.258166 Eh
Thermal correction to Enthalpy 0.259110 Eh
Thermal correction to Gibbs Free Energy 0.198031 Eh
Sum of electronic and zero-point Energies -756.640167 Eh
Sum of electronic and thermal Energies -756.624647 Eh
Sum of electronic and thermal Enthalpies -756.623703 Eh
Sum of electronic and thermal Free Energies -756.684782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 1.9796 -3.8992 4.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4642 -85.6309 -92.1958 -12.9275 -4.7385 -4.0956

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