GENERAL INFO

Title: 000178993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1133.06505225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3567 -1.8373 0.2817 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7697 -139.8955 -150.5622 15.7709 -8.6390 -1.9145

JOB |

Energies

Energy Value Units
SCF Done: -1133.06507675 Eh
Zero-point correction 0.365850 Eh
Thermal correction to Energy 0.389234 Eh
Thermal correction to Enthalpy 0.390178 Eh
Thermal correction to Gibbs Free Energy 0.310902 Eh
Sum of electronic and zero-point Energies -1132.699227 Eh
Sum of electronic and thermal Energies -1132.675843 Eh
Sum of electronic and thermal Enthalpies -1132.674899 Eh
Sum of electronic and thermal Free Energies -1132.754175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0623 -2.0093 0.3593 2.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4331 -135.9786 -150.2797 13.6518 -8.8087 -3.7997

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