GENERAL INFO

Title: 000193943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 F 1 N 1 O 4
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: -1228.11296759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6785 1.7750 -1.0637 4.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4182 -161.4976 -146.1946 11.0126 -0.6993 -9.3724

JOB |

Energies

Energy Value Units
SCF Done: -1228.11296767 Eh
Zero-point correction 0.357495 Eh
Thermal correction to Energy 0.382115 Eh
Thermal correction to Enthalpy 0.383059 Eh
Thermal correction to Gibbs Free Energy 0.301782 Eh
Sum of electronic and zero-point Energies -1227.755473 Eh
Sum of electronic and thermal Energies -1227.730853 Eh
Sum of electronic and thermal Enthalpies -1227.729909 Eh
Sum of electronic and thermal Free Energies -1227.811186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6393 -1.8283 -1.1070 4.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7304 -162.2380 -146.1142 11.6977 1.1062 9.1446

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