GENERAL INFO

Title: 000218554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22F3NO
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: -1051.16794922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3683 -3.3092 -0.3184 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4685 -125.7736 -130.8250 10.9633 -7.1764 -6.5710

JOB |

Energies

Energy Value Units
SCF Done: -1051.16793902 Eh
Zero-point correction 0.351600 Eh
Thermal correction to Energy 0.374061 Eh
Thermal correction to Enthalpy 0.375006 Eh
Thermal correction to Gibbs Free Energy 0.296995 Eh
Sum of electronic and zero-point Energies -1050.816339 Eh
Sum of electronic and thermal Energies -1050.793878 Eh
Sum of electronic and thermal Enthalpies -1050.792933 Eh
Sum of electronic and thermal Free Energies -1050.870944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6111 0.5136 3.2481 3.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8046 -131.5832 -127.4842 -7.1618 10.7544 -6.3570

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