GENERAL INFO

Title: 000186181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 1 O 3 P 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: -1110.53530089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4548 0.0468 2.6169 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9034 -97.4342 -97.4959 0.3975 10.6995 7.2010

JOB |

Energies

Energy Value Units
SCF Done: -1110.53528242 Eh
Zero-point correction 0.241140 Eh
Thermal correction to Energy 0.259168 Eh
Thermal correction to Enthalpy 0.260112 Eh
Thermal correction to Gibbs Free Energy 0.190252 Eh
Sum of electronic and zero-point Energies -1110.294142 Eh
Sum of electronic and thermal Energies -1110.276115 Eh
Sum of electronic and thermal Enthalpies -1110.275171 Eh
Sum of electronic and thermal Free Energies -1110.345031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 2.2087 1.4812 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8602 -90.7755 -104.0670 9.1519 5.0042 -1.8358

Report data Creative Commons License
This HTML file Creative Commons License