GENERAL INFO

Title: 000201368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 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: -1011.66212611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5540 3.9609 1.6549 4.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3521 -116.0964 -128.6406 14.1611 4.3533 -1.1745

JOB |

Energies

Energy Value Units
SCF Done: -1011.66212619 Eh
Zero-point correction 0.309123 Eh
Thermal correction to Energy 0.328073 Eh
Thermal correction to Enthalpy 0.329017 Eh
Thermal correction to Gibbs Free Energy 0.258413 Eh
Sum of electronic and zero-point Energies -1011.353003 Eh
Sum of electronic and thermal Energies -1011.334053 Eh
Sum of electronic and thermal Enthalpies -1011.333109 Eh
Sum of electronic and thermal Free Energies -1011.403713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4862 4.3283 -0.1826 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6379 -118.3599 -125.9481 14.6158 -1.9116 -4.3898

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