GENERAL INFO

Title: 000285314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28F3NO
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: -1168.92863406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2259 -0.3444 0.1608 0.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0764 -147.0655 -153.1131 -5.0561 10.1095 -3.2219

JOB |

Energies

Energy Value Units
SCF Done: -1168.92862282 Eh
Zero-point correction 0.435738 Eh
Thermal correction to Energy 0.462005 Eh
Thermal correction to Enthalpy 0.462949 Eh
Thermal correction to Gibbs Free Energy 0.375121 Eh
Sum of electronic and zero-point Energies -1168.492885 Eh
Sum of electronic and thermal Energies -1168.466618 Eh
Sum of electronic and thermal Enthalpies -1168.465674 Eh
Sum of electronic and thermal Free Energies -1168.553502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3225 0.2415 -0.1826 0.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1280 -148.9031 -153.2148 -0.7289 -10.4700 -0.3780

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