GENERAL INFO

Title: 000043770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1020.93490607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8416 -0.1150 0.0000 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7114 -117.8624 -151.7177 -0.6749 0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1020.93490881 Eh
Zero-point correction 0.288223 Eh
Thermal correction to Energy 0.304927 Eh
Thermal correction to Enthalpy 0.305872 Eh
Thermal correction to Gibbs Free Energy 0.244459 Eh
Sum of electronic and zero-point Energies -1020.646686 Eh
Sum of electronic and thermal Energies -1020.629981 Eh
Sum of electronic and thermal Enthalpies -1020.629037 Eh
Sum of electronic and thermal Free Energies -1020.690450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8411 -0.1278 0.0000 2.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3665 -117.8608 -151.7177 -0.5229 0.0004 0.0009

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