GENERAL INFO

Title: 000200349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 F 1 N 1 O 1
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: -812.356919354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8340 -1.7939 0.8785 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7048 -101.5672 -113.3529 1.6976 -3.2954 -2.0998

JOB |

Energies

Energy Value Units
SCF Done: -812.356752460 Eh
Zero-point correction 0.318911 Eh
Thermal correction to Energy 0.336334 Eh
Thermal correction to Enthalpy 0.337278 Eh
Thermal correction to Gibbs Free Energy 0.270923 Eh
Sum of electronic and zero-point Energies -812.037841 Eh
Sum of electronic and thermal Energies -812.020419 Eh
Sum of electronic and thermal Enthalpies -812.019475 Eh
Sum of electronic and thermal Free Energies -812.085829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1990 0.5272 -2.3747 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4658 -108.7757 -104.2710 2.6397 1.7684 -5.4028

Report data Creative Commons License
This HTML file Creative Commons License