GENERAL INFO

Title: 000039565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1205.80729020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 1.3319 -1.8953 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5631 -144.2414 -149.8036 5.2832 8.5713 2.5566

JOB |

Energies

Energy Value Units
SCF Done: -1205.80727374 Eh
Zero-point correction 0.327857 Eh
Thermal correction to Energy 0.348775 Eh
Thermal correction to Enthalpy 0.349719 Eh
Thermal correction to Gibbs Free Energy 0.277708 Eh
Sum of electronic and zero-point Energies -1205.479416 Eh
Sum of electronic and thermal Energies -1205.458499 Eh
Sum of electronic and thermal Enthalpies -1205.457555 Eh
Sum of electronic and thermal Free Energies -1205.529566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1291 1.3992 1.8330 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0987 -144.3010 -149.2407 -4.8946 8.6967 -3.0370

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