GENERAL INFO

Title: 000002875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 F 2 N 1 O 3
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: -909.601809038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5639 0.2307 1.2872 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6638 -94.5027 -104.3079 7.5301 4.5436 3.5013

JOB |

Energies

Energy Value Units
SCF Done: -909.601691096 Eh
Zero-point correction 0.295760 Eh
Thermal correction to Energy 0.313946 Eh
Thermal correction to Enthalpy 0.314891 Eh
Thermal correction to Gibbs Free Energy 0.248689 Eh
Sum of electronic and zero-point Energies -909.305931 Eh
Sum of electronic and thermal Energies -909.287745 Eh
Sum of electronic and thermal Enthalpies -909.286801 Eh
Sum of electronic and thermal Free Energies -909.353003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5297 0.3320 -1.2799 1.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1540 -93.7039 -104.5445 -7.5711 3.9491 -3.1029

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