GENERAL INFO

Title: 000198167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 4
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: -1267.48974219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 0.5764 2.6602 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8401 -162.7377 -175.7086 7.0830 -1.2538 4.2529

JOB |

Energies

Energy Value Units
SCF Done: -1267.48982887 Eh
Zero-point correction 0.442524 Eh
Thermal correction to Energy 0.469392 Eh
Thermal correction to Enthalpy 0.470337 Eh
Thermal correction to Gibbs Free Energy 0.382090 Eh
Sum of electronic and zero-point Energies -1267.047304 Eh
Sum of electronic and thermal Energies -1267.020437 Eh
Sum of electronic and thermal Enthalpies -1267.019492 Eh
Sum of electronic and thermal Free Energies -1267.107739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 -0.1803 2.6381 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9187 -162.7622 -174.2718 7.9417 -0.4118 -5.9078

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