GENERAL INFO

Title: 000069775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 N 2 O 3
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: -973.852547520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 4.3097 -2.6029 5.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0119 -115.3759 -114.0989 -34.8150 1.4518 1.9746

JOB |

Energies

Energy Value Units
SCF Done: -973.852547039 Eh
Zero-point correction 0.225081 Eh
Thermal correction to Energy 0.242315 Eh
Thermal correction to Enthalpy 0.243260 Eh
Thermal correction to Gibbs Free Energy 0.178716 Eh
Sum of electronic and zero-point Energies -973.627466 Eh
Sum of electronic and thermal Energies -973.610232 Eh
Sum of electronic and thermal Enthalpies -973.609287 Eh
Sum of electronic and thermal Free Energies -973.673831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0510 4.4749 -2.4114 5.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1388 -125.8708 -114.3988 -32.3277 -0.4120 2.4365

Report data Creative Commons License
This HTML file Creative Commons License