GENERAL INFO

Title: 000249693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13F
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: -868.642036225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0158 1.0022 1.3306 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9999 -111.3030 -127.6747 1.7787 2.5150 1.7408

JOB |

Energies

Energy Value Units
SCF Done: -868.642040055 Eh
Zero-point correction 0.261383 Eh
Thermal correction to Energy 0.277030 Eh
Thermal correction to Enthalpy 0.277975 Eh
Thermal correction to Gibbs Free Energy 0.217720 Eh
Sum of electronic and zero-point Energies -868.380657 Eh
Sum of electronic and thermal Energies -868.365010 Eh
Sum of electronic and thermal Enthalpies -868.364065 Eh
Sum of electronic and thermal Free Energies -868.424320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 1.3976 1.1171 1.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4024 -109.8371 -127.7638 4.6882 2.2409 -0.9768

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