GENERAL INFO

Title: 000108297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 1 N 2 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: -1172.57566755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 5.0689 1.8833 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6717 -148.6908 -143.1431 32.4006 -5.1645 -7.6306

JOB |

Energies

Energy Value Units
SCF Done: -1172.57567770 Eh
Zero-point correction 0.412545 Eh
Thermal correction to Energy 0.436278 Eh
Thermal correction to Enthalpy 0.437223 Eh
Thermal correction to Gibbs Free Energy 0.356295 Eh
Sum of electronic and zero-point Energies -1172.163133 Eh
Sum of electronic and thermal Energies -1172.139399 Eh
Sum of electronic and thermal Enthalpies -1172.138455 Eh
Sum of electronic and thermal Free Energies -1172.219383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6838 5.0510 1.9232 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3714 -148.8497 -143.5582 31.8717 -5.5343 -7.5782

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