GENERAL INFO

Title: 000190618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 8
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: -1493.14175141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4814 3.3963 2.2906 4.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0376 -179.8209 -183.2897 -1.0515 5.6347 -17.9271

JOB |

Energies

Energy Value Units
SCF Done: -1493.14158466 Eh
Zero-point correction 0.468924 Eh
Thermal correction to Energy 0.499740 Eh
Thermal correction to Enthalpy 0.500685 Eh
Thermal correction to Gibbs Free Energy 0.407895 Eh
Sum of electronic and zero-point Energies -1492.672661 Eh
Sum of electronic and thermal Energies -1492.641844 Eh
Sum of electronic and thermal Enthalpies -1492.640900 Eh
Sum of electronic and thermal Free Energies -1492.733690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8536 -1.6416 -4.1009 4.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7245 -164.9808 -199.1326 4.8706 -5.6167 -5.6124

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