GENERAL INFO

Title: 000001849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 6
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: -1417.77459971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2173 -1.5296 -1.1799 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5830 -191.2105 -185.8125 18.1680 13.3971 -7.3622

JOB |

Energies

Energy Value Units
SCF Done: -1417.77462994 Eh
Zero-point correction 0.448517 Eh
Thermal correction to Energy 0.479723 Eh
Thermal correction to Enthalpy 0.480667 Eh
Thermal correction to Gibbs Free Energy 0.383973 Eh
Sum of electronic and zero-point Energies -1417.326113 Eh
Sum of electronic and thermal Energies -1417.294907 Eh
Sum of electronic and thermal Enthalpies -1417.293963 Eh
Sum of electronic and thermal Free Energies -1417.390657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2034 1.7072 0.9666 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8790 -193.3382 -183.9482 -18.9392 -11.1174 -6.4760

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