GENERAL INFO

Title: 000131866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 7
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: -1418.00896816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3254 2.9090 -0.6958 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2437 -186.5289 -170.2547 -8.9532 4.9680 -4.4478

JOB |

Energies

Energy Value Units
SCF Done: -1418.00870857 Eh
Zero-point correction 0.465449 Eh
Thermal correction to Energy 0.494936 Eh
Thermal correction to Enthalpy 0.495881 Eh
Thermal correction to Gibbs Free Energy 0.405346 Eh
Sum of electronic and zero-point Energies -1417.543260 Eh
Sum of electronic and thermal Energies -1417.513772 Eh
Sum of electronic and thermal Enthalpies -1417.512828 Eh
Sum of electronic and thermal Free Energies -1417.603362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1691 -2.5235 -1.8096 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4094 -173.8996 -184.1942 9.5952 2.5584 -9.1039

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