GENERAL INFO

Title: 000128666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 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: -872.235001887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0174 2.1641 -0.1170 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5955 -119.1592 -127.0439 1.6820 1.4467 1.3489

JOB |

Energies

Energy Value Units
SCF Done: -872.234982664 Eh
Zero-point correction 0.329149 Eh
Thermal correction to Energy 0.346719 Eh
Thermal correction to Enthalpy 0.347664 Eh
Thermal correction to Gibbs Free Energy 0.284370 Eh
Sum of electronic and zero-point Energies -871.905833 Eh
Sum of electronic and thermal Energies -871.888263 Eh
Sum of electronic and thermal Enthalpies -871.887319 Eh
Sum of electronic and thermal Free Energies -871.950613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0745 -2.1365 0.1132 2.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6575 -119.3206 -127.0579 -1.1408 -1.1238 1.3369

Report data Creative Commons License
This HTML file Creative Commons License