GENERAL INFO

Title: 000195173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 5
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: -1342.62077115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -2.1227 -2.0381 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2748 -172.6647 -188.1456 4.8308 -18.9932 -10.9634

JOB |

Energies

Energy Value Units
SCF Done: -1342.62078039 Eh
Zero-point correction 0.445697 Eh
Thermal correction to Energy 0.475078 Eh
Thermal correction to Enthalpy 0.476022 Eh
Thermal correction to Gibbs Free Energy 0.382208 Eh
Sum of electronic and zero-point Energies -1342.175084 Eh
Sum of electronic and thermal Energies -1342.145702 Eh
Sum of electronic and thermal Enthalpies -1342.144758 Eh
Sum of electronic and thermal Free Energies -1342.238573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 -1.7961 2.3310 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8333 -169.7723 -191.2790 -7.1468 -17.5991 7.9202

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