GENERAL INFO

Title: 000014735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 F 1 O 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: -1214.92802330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7851 0.9046 -1.5567 1.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4635 -161.6256 -165.0542 -8.0386 -1.2255 -0.9039

JOB |

Energies

Energy Value Units
SCF Done: -1214.92799370 Eh
Zero-point correction 0.393111 Eh
Thermal correction to Energy 0.416581 Eh
Thermal correction to Enthalpy 0.417525 Eh
Thermal correction to Gibbs Free Energy 0.336721 Eh
Sum of electronic and zero-point Energies -1214.534883 Eh
Sum of electronic and thermal Energies -1214.511413 Eh
Sum of electronic and thermal Enthalpies -1214.510469 Eh
Sum of electronic and thermal Free Energies -1214.591272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8019 0.7808 -1.6138 1.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8407 -161.3306 -165.1224 -8.6559 -0.5914 -1.1673

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