GENERAL INFO

Title: 000183479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 O 3
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: -1192.36272956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 0.8854 1.1313 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1213 -152.3296 -161.8305 -11.9831 -1.8583 -2.7611

JOB |

Energies

Energy Value Units
SCF Done: -1192.36279575 Eh
Zero-point correction 0.439860 Eh
Thermal correction to Energy 0.466934 Eh
Thermal correction to Enthalpy 0.467879 Eh
Thermal correction to Gibbs Free Energy 0.377885 Eh
Sum of electronic and zero-point Energies -1191.922935 Eh
Sum of electronic and thermal Energies -1191.895861 Eh
Sum of electronic and thermal Enthalpies -1191.894917 Eh
Sum of electronic and thermal Free Energies -1191.984911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 0.8025 1.1973 1.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9760 -147.3435 -162.7505 -6.7550 -3.3334 -4.1695

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