GENERAL INFO

Title: 000047355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -693.388285582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5838 5.1638 0.5711 5.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1474 -84.3914 -90.5388 0.3124 1.7494 0.6211

JOB |

Energies

Energy Value Units
SCF Done: -693.388286504 Eh
Zero-point correction 0.210588 Eh
Thermal correction to Energy 0.223699 Eh
Thermal correction to Enthalpy 0.224643 Eh
Thermal correction to Gibbs Free Energy 0.169458 Eh
Sum of electronic and zero-point Energies -693.177698 Eh
Sum of electronic and thermal Energies -693.164588 Eh
Sum of electronic and thermal Enthalpies -693.163643 Eh
Sum of electronic and thermal Free Energies -693.218828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6344 5.1772 -0.1503 5.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4023 -84.3636 -90.6380 0.0718 1.6031 -0.1814

Report data Creative Commons License
This HTML file Creative Commons License