GENERAL INFO

Title: 000047507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -830.609055388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9301 -2.0089 0.0011 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5706 -103.6606 -122.6542 2.4896 0.0003 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -830.609068214 Eh
Zero-point correction 0.257353 Eh
Thermal correction to Energy 0.271191 Eh
Thermal correction to Enthalpy 0.272135 Eh
Thermal correction to Gibbs Free Energy 0.217101 Eh
Sum of electronic and zero-point Energies -830.351715 Eh
Sum of electronic and thermal Energies -830.337877 Eh
Sum of electronic and thermal Enthalpies -830.336933 Eh
Sum of electronic and thermal Free Energies -830.391967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 1.9951 -0.0011 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6468 -103.6262 -122.6547 -2.6050 -0.0004 -0.0014

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