GENERAL INFO

Title: 000182000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1415.60309508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4244 0.0246 1.4442 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7774 -177.1818 -156.8434 13.0737 0.0424 -0.9488

JOB |

Energies

Energy Value Units
SCF Done: -1415.60310009 Eh
Zero-point correction 0.425127 Eh
Thermal correction to Energy 0.452850 Eh
Thermal correction to Enthalpy 0.453794 Eh
Thermal correction to Gibbs Free Energy 0.366793 Eh
Sum of electronic and zero-point Energies -1415.177973 Eh
Sum of electronic and thermal Energies -1415.150250 Eh
Sum of electronic and thermal Enthalpies -1415.149306 Eh
Sum of electronic and thermal Free Energies -1415.236307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4622 0.1560 -1.3706 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5962 -178.3520 -156.9101 -12.9475 -0.8366 0.0723

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