GENERAL INFO

Title: 000210146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 F 3 N 1 O 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: -1011.92689803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1664 0.3080 -0.0265 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6141 -121.3334 -127.8273 0.4602 11.7147 -0.9197

JOB |

Energies

Energy Value Units
SCF Done: -1011.92678965 Eh
Zero-point correction 0.322966 Eh
Thermal correction to Energy 0.344370 Eh
Thermal correction to Enthalpy 0.345314 Eh
Thermal correction to Gibbs Free Energy 0.269519 Eh
Sum of electronic and zero-point Energies -1011.603823 Eh
Sum of electronic and thermal Energies -1011.582420 Eh
Sum of electronic and thermal Enthalpies -1011.581476 Eh
Sum of electronic and thermal Free Energies -1011.657271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 -0.3042 -0.0697 0.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5266 -121.2669 -127.9310 3.4472 -11.1435 0.9653

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