GENERAL INFO

Title: 000239092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21FO7
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: -1627.79888214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7597 -0.9944 -3.7655 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3797 -184.4875 -203.2261 -17.2654 7.4183 5.5118

JOB |

Energies

Energy Value Units
SCF Done: -1627.79883476 Eh
Zero-point correction 0.413212 Eh
Thermal correction to Energy 0.442087 Eh
Thermal correction to Enthalpy 0.443031 Eh
Thermal correction to Gibbs Free Energy 0.346658 Eh
Sum of electronic and zero-point Energies -1627.385622 Eh
Sum of electronic and thermal Energies -1627.356748 Eh
Sum of electronic and thermal Enthalpies -1627.355804 Eh
Sum of electronic and thermal Free Energies -1627.452177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4410 -1.0015 -3.8138 3.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8088 -180.6469 -203.0623 -20.0803 5.1756 6.1791

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