GENERAL INFO

Title: 000177962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -695.742722134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1543 -1.3488 -3.8103 5.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3704 -88.8197 -86.5268 -3.4849 -3.1271 -0.5124

JOB |

Energies

Energy Value Units
SCF Done: -695.742765241 Eh
Zero-point correction 0.258294 Eh
Thermal correction to Energy 0.271641 Eh
Thermal correction to Enthalpy 0.272585 Eh
Thermal correction to Gibbs Free Energy 0.218197 Eh
Sum of electronic and zero-point Energies -695.484471 Eh
Sum of electronic and thermal Energies -695.471125 Eh
Sum of electronic and thermal Enthalpies -695.470180 Eh
Sum of electronic and thermal Free Energies -695.524568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0651 -0.1293 4.1084 5.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3002 -88.0609 -87.1286 1.9382 3.5707 -1.0959

Report data Creative Commons License
This HTML file Creative Commons License