GENERAL INFO

Title: 000001543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 F 1 N 1 O 2
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: -1189.60178008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2894 1.4083 -1.3035 3.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6699 -148.6553 -143.3106 1.7542 -6.5338 -10.6751

JOB |

Energies

Energy Value Units
SCF Done: -1189.60180937 Eh
Zero-point correction 0.323757 Eh
Thermal correction to Energy 0.345735 Eh
Thermal correction to Enthalpy 0.346679 Eh
Thermal correction to Gibbs Free Energy 0.271226 Eh
Sum of electronic and zero-point Energies -1189.278053 Eh
Sum of electronic and thermal Energies -1189.256074 Eh
Sum of electronic and thermal Enthalpies -1189.255130 Eh
Sum of electronic and thermal Free Energies -1189.330583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2795 1.8904 0.4150 3.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9762 -138.4196 -153.6829 -4.7929 -4.6977 7.7982

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