GENERAL INFO

Title: 000298219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O8
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: -1530.01495553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6268 2.3940 -2.7127 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2372 -170.7068 -183.7210 3.8031 -0.1162 -5.6108

JOB |

Energies

Energy Value Units
SCF Done: -1530.01504624 Eh
Zero-point correction 0.458217 Eh
Thermal correction to Energy 0.487942 Eh
Thermal correction to Enthalpy 0.488886 Eh
Thermal correction to Gibbs Free Energy 0.392951 Eh
Sum of electronic and zero-point Energies -1529.556830 Eh
Sum of electronic and thermal Energies -1529.527104 Eh
Sum of electronic and thermal Enthalpies -1529.526160 Eh
Sum of electronic and thermal Free Energies -1529.622095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6681 -3.1708 1.7039 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6132 -169.0720 -185.1184 -4.1176 0.1493 -2.6896

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