GENERAL INFO

Title: 000164215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100673
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: -1417.79497360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3665 -1.7857 2.5397 4.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2198 -174.6978 -190.6364 -5.5339 -11.7006 1.9846

JOB |

Energies

Energy Value Units
SCF Done: -1417.79492157 Eh
Zero-point correction 0.450694 Eh
Thermal correction to Energy 0.480409 Eh
Thermal correction to Enthalpy 0.481353 Eh
Thermal correction to Gibbs Free Energy 0.389378 Eh
Sum of electronic and zero-point Energies -1417.344228 Eh
Sum of electronic and thermal Energies -1417.314512 Eh
Sum of electronic and thermal Enthalpies -1417.313568 Eh
Sum of electronic and thermal Free Energies -1417.405543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3485 -1.8785 2.4973 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5023 -175.0856 -190.9250 -4.1747 -11.0803 2.5148

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