GENERAL INFO

Title: 000194999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 3 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: -1299.35557614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1538 -7.7215 1.2980 9.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8611 -157.9778 -152.2287 -3.5011 5.0406 -2.4161

JOB |

Energies

Energy Value Units
SCF Done: -1299.35543087 Eh
Zero-point correction 0.365900 Eh
Thermal correction to Energy 0.389619 Eh
Thermal correction to Enthalpy 0.390563 Eh
Thermal correction to Gibbs Free Energy 0.310250 Eh
Sum of electronic and zero-point Energies -1298.989531 Eh
Sum of electronic and thermal Energies -1298.965812 Eh
Sum of electronic and thermal Enthalpies -1298.964867 Eh
Sum of electronic and thermal Free Energies -1299.045181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2763 7.7445 -0.2005 9.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3705 -157.2640 -152.8744 4.9679 -4.3473 -3.2260

Report data Creative Commons License
This HTML file Creative Commons License