GENERAL INFO

Title: 000110641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 1 N 2 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: -866.462655462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3331 -3.4047 -1.4618 4.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3128 -106.5019 -115.1415 -2.2891 0.4467 0.7142

JOB |

Energies

Energy Value Units
SCF Done: -866.462695715 Eh
Zero-point correction 0.316251 Eh
Thermal correction to Energy 0.332751 Eh
Thermal correction to Enthalpy 0.333696 Eh
Thermal correction to Gibbs Free Energy 0.271492 Eh
Sum of electronic and zero-point Energies -866.146445 Eh
Sum of electronic and thermal Energies -866.129944 Eh
Sum of electronic and thermal Enthalpies -866.129000 Eh
Sum of electronic and thermal Free Energies -866.191204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4393 3.1662 -1.7274 4.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2366 -106.5567 -114.9124 -2.3020 -0.1635 -1.5658

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