GENERAL INFO

Title: 000003929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1185.24808237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2924 -0.0523 -0.0924 0.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1575 -155.6481 -136.3096 9.3641 2.1618 -7.6920

JOB |

Energies

Energy Value Units
SCF Done: -1185.24801704 Eh
Zero-point correction 0.349490 Eh
Thermal correction to Energy 0.372225 Eh
Thermal correction to Enthalpy 0.373169 Eh
Thermal correction to Gibbs Free Energy 0.292868 Eh
Sum of electronic and zero-point Energies -1184.898528 Eh
Sum of electronic and thermal Energies -1184.875792 Eh
Sum of electronic and thermal Enthalpies -1184.874848 Eh
Sum of electronic and thermal Free Energies -1184.955149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 -0.0428 0.1011 0.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2333 -153.9834 -137.9053 -9.2434 2.8292 9.2862

Report data Creative Commons License
This HTML file Creative Commons License