GENERAL INFO

Title: 000052717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 3 N 1 O 2
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: -1125.06833061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1499 2.2764 -0.8897 4.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8645 -123.6621 -129.1284 -4.6379 -5.8103 -5.8704

JOB |

Energies

Energy Value Units
SCF Done: -1125.06828108 Eh
Zero-point correction 0.332822 Eh
Thermal correction to Energy 0.355500 Eh
Thermal correction to Enthalpy 0.356445 Eh
Thermal correction to Gibbs Free Energy 0.275295 Eh
Sum of electronic and zero-point Energies -1124.735459 Eh
Sum of electronic and thermal Energies -1124.712781 Eh
Sum of electronic and thermal Enthalpies -1124.711837 Eh
Sum of electronic and thermal Free Energies -1124.792986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1805 2.3861 0.1559 4.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2690 -120.5140 -133.3070 2.4580 -8.4563 2.2467

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