GENERAL INFO

Title: 000067401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1305.74713414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7745 -1.7979 -2.0990 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6848 -177.2654 -164.1772 -17.6832 -1.2086 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1305.74706722 Eh
Zero-point correction 0.466073 Eh
Thermal correction to Energy 0.493935 Eh
Thermal correction to Enthalpy 0.494879 Eh
Thermal correction to Gibbs Free Energy 0.406095 Eh
Sum of electronic and zero-point Energies -1305.280994 Eh
Sum of electronic and thermal Energies -1305.253132 Eh
Sum of electronic and thermal Enthalpies -1305.252188 Eh
Sum of electronic and thermal Free Energies -1305.340972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 2.0408 -1.8446 2.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0039 -177.5183 -164.4097 -17.7969 -0.8298 -1.5615

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