GENERAL INFO

Title: 000019683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 F 2 O 5
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: -1430.37306357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2400 -0.5318 2.6270 5.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9876 -169.9344 -173.9703 -22.6680 -21.8512 3.3210

JOB |

Energies

Energy Value Units
SCF Done: -1430.37303892 Eh
Zero-point correction 0.484548 Eh
Thermal correction to Energy 0.513200 Eh
Thermal correction to Enthalpy 0.514144 Eh
Thermal correction to Gibbs Free Energy 0.428314 Eh
Sum of electronic and zero-point Energies -1429.888491 Eh
Sum of electronic and thermal Energies -1429.859839 Eh
Sum of electronic and thermal Enthalpies -1429.858895 Eh
Sum of electronic and thermal Free Energies -1429.944725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2297 0.5309 2.6475 5.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1123 -169.2190 -174.1684 -22.6265 21.5258 -3.3270

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