GENERAL INFO

Title: 000198955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1267.70107880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6615 0.6218 2.7532 6.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8239 -151.5056 -175.9622 -1.7636 -32.6262 6.3528

JOB |

Energies

Energy Value Units
SCF Done: -1267.70089336 Eh
Zero-point correction 0.463439 Eh
Thermal correction to Energy 0.488871 Eh
Thermal correction to Enthalpy 0.489815 Eh
Thermal correction to Gibbs Free Energy 0.408602 Eh
Sum of electronic and zero-point Energies -1267.237454 Eh
Sum of electronic and thermal Energies -1267.212022 Eh
Sum of electronic and thermal Enthalpies -1267.211078 Eh
Sum of electronic and thermal Free Energies -1267.292292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6908 -0.9954 -2.5760 6.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.6559 -151.5700 -174.9762 8.2231 30.2830 3.6817

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