GENERAL INFO

Title: 000200641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 F 1 O 4
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: -1332.17059739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8399 -1.1981 1.7817 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2189 -167.1481 -170.9691 -3.5768 -34.9886 2.1722

JOB |

Energies

Energy Value Units
SCF Done: -1332.17053436 Eh
Zero-point correction 0.499626 Eh
Thermal correction to Energy 0.528178 Eh
Thermal correction to Enthalpy 0.529122 Eh
Thermal correction to Gibbs Free Energy 0.441149 Eh
Sum of electronic and zero-point Energies -1331.670909 Eh
Sum of electronic and thermal Energies -1331.642357 Eh
Sum of electronic and thermal Enthalpies -1331.641413 Eh
Sum of electronic and thermal Free Energies -1331.729385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8264 1.4516 1.5988 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5118 -167.5500 -170.0076 1.0236 35.0174 -2.1673

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