GENERAL INFO

Title: 000243320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O6
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: -1417.75677472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2170 -0.2355 -1.6859 2.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8742 -170.6797 -167.2626 2.2330 -13.5086 0.2397

JOB |

Energies

Energy Value Units
SCF Done: -1417.75664081 Eh
Zero-point correction 0.455792 Eh
Thermal correction to Energy 0.483601 Eh
Thermal correction to Enthalpy 0.484546 Eh
Thermal correction to Gibbs Free Energy 0.395682 Eh
Sum of electronic and zero-point Energies -1417.300849 Eh
Sum of electronic and thermal Energies -1417.273039 Eh
Sum of electronic and thermal Enthalpies -1417.272095 Eh
Sum of electronic and thermal Free Energies -1417.360958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9720 -1.7435 -0.9423 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1013 -173.1876 -169.7248 16.7870 3.7160 0.9585

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