GENERAL INFO

Title: 000153201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -869.858332078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 -0.4024 0.0749 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0701 -102.7683 -127.5997 -2.1446 1.7001 -1.4037

JOB |

Energies

Energy Value Units
SCF Done: -869.858342194 Eh
Zero-point correction 0.284149 Eh
Thermal correction to Energy 0.300507 Eh
Thermal correction to Enthalpy 0.301451 Eh
Thermal correction to Gibbs Free Energy 0.241021 Eh
Sum of electronic and zero-point Energies -869.574193 Eh
Sum of electronic and thermal Energies -869.557835 Eh
Sum of electronic and thermal Enthalpies -869.556891 Eh
Sum of electronic and thermal Free Energies -869.617321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7070 0.3683 0.0415 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0006 -102.6425 -127.6238 -1.7836 -1.5547 0.8257

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