GENERAL INFO

Title: 000043751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 1 N 2 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: -864.204062391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3437 -1.4036 -0.2024 1.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1881 -96.2643 -107.1019 -1.6934 -4.9877 0.6957

JOB |

Energies

Energy Value Units
SCF Done: -864.203999092 Eh
Zero-point correction 0.282455 Eh
Thermal correction to Energy 0.299679 Eh
Thermal correction to Enthalpy 0.300624 Eh
Thermal correction to Gibbs Free Energy 0.234278 Eh
Sum of electronic and zero-point Energies -863.921544 Eh
Sum of electronic and thermal Energies -863.904320 Eh
Sum of electronic and thermal Enthalpies -863.903376 Eh
Sum of electronic and thermal Free Energies -863.969721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 -1.4157 -0.1109 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3648 -96.2453 -107.0703 -2.4887 -4.6861 0.0129

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