GENERAL INFO

Title: 000230945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31FO4
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: -1294.14687937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6630 2.2808 2.6311 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7582 -164.5547 -168.9949 12.2232 -30.6983 1.2368

JOB |

Energies

Energy Value Units
SCF Done: -1294.14701535 Eh
Zero-point correction 0.494485 Eh
Thermal correction to Energy 0.522125 Eh
Thermal correction to Enthalpy 0.523069 Eh
Thermal correction to Gibbs Free Energy 0.437155 Eh
Sum of electronic and zero-point Energies -1293.652531 Eh
Sum of electronic and thermal Energies -1293.624890 Eh
Sum of electronic and thermal Enthalpies -1293.623946 Eh
Sum of electronic and thermal Free Energies -1293.709861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7980 -0.2805 -3.4024 3.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4697 -167.3906 -164.8009 -29.9219 -10.3256 -0.9114

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