GENERAL INFO

Title: 000020030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 F 2 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: -948.625616336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7530 1.2460 0.4962 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3172 -106.2117 -114.6385 0.6773 0.4812 10.0642

JOB |

Energies

Energy Value Units
SCF Done: -948.625575572 Eh
Zero-point correction 0.308959 Eh
Thermal correction to Energy 0.328833 Eh
Thermal correction to Enthalpy 0.329777 Eh
Thermal correction to Gibbs Free Energy 0.255533 Eh
Sum of electronic and zero-point Energies -948.316616 Eh
Sum of electronic and thermal Energies -948.296743 Eh
Sum of electronic and thermal Enthalpies -948.295799 Eh
Sum of electronic and thermal Free Energies -948.370043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 -1.2912 -0.3776 2.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0055 -104.5718 -116.2442 -0.5641 -0.4194 9.2461

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