GENERAL INFO

Title: 000049354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1304.54519532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 6.0773 4.6335 7.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5391 -160.6533 -161.7897 0.0019 0.0010 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -1304.54535261 Eh
Zero-point correction 0.445089 Eh
Thermal correction to Energy 0.471668 Eh
Thermal correction to Enthalpy 0.472613 Eh
Thermal correction to Gibbs Free Energy 0.387951 Eh
Sum of electronic and zero-point Energies -1304.100264 Eh
Sum of electronic and thermal Energies -1304.073684 Eh
Sum of electronic and thermal Enthalpies -1304.072740 Eh
Sum of electronic and thermal Free Energies -1304.157402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -5.2917 5.5133 7.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5338 -160.2855 -162.6080 0.0016 -0.0013 -0.0589

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