GENERAL INFO

Title: 000040875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 1 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: -809.973296488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9232 -4.3923 -1.0425 5.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4828 -107.3372 -104.1864 -4.2899 -2.0033 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -809.973284497 Eh
Zero-point correction 0.276737 Eh
Thermal correction to Energy 0.291341 Eh
Thermal correction to Enthalpy 0.292285 Eh
Thermal correction to Gibbs Free Energy 0.235391 Eh
Sum of electronic and zero-point Energies -809.696548 Eh
Sum of electronic and thermal Energies -809.681943 Eh
Sum of electronic and thermal Enthalpies -809.680999 Eh
Sum of electronic and thermal Free Energies -809.737894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9043 -4.4386 -0.8867 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0025 -107.4103 -104.1511 -4.7857 -1.8790 0.1988

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