GENERAL INFO

Title: 000180733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: -1342.62071226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 2.9639 -0.4918 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3312 -196.0023 -171.8678 0.8313 3.9101 -1.1848

JOB |

Energies

Energy Value Units
SCF Done: -1342.62074241 Eh
Zero-point correction 0.446241 Eh
Thermal correction to Energy 0.475455 Eh
Thermal correction to Enthalpy 0.476399 Eh
Thermal correction to Gibbs Free Energy 0.385316 Eh
Sum of electronic and zero-point Energies -1342.174501 Eh
Sum of electronic and thermal Energies -1342.145287 Eh
Sum of electronic and thermal Enthalpies -1342.144343 Eh
Sum of electronic and thermal Free Energies -1342.235427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 2.8931 0.6179 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4401 -195.8349 -171.3028 -7.1929 6.4080 -0.0820

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