GENERAL INFO

Title: 000123740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1453.65986669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5597 7.1833 -3.8300 8.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3528 -189.3013 -179.7187 26.6089 -12.8637 7.4646

JOB |

Energies

Energy Value Units
SCF Done: -1453.65989462 Eh
Zero-point correction 0.424827 Eh
Thermal correction to Energy 0.456111 Eh
Thermal correction to Enthalpy 0.457055 Eh
Thermal correction to Gibbs Free Energy 0.357486 Eh
Sum of electronic and zero-point Energies -1453.235067 Eh
Sum of electronic and thermal Energies -1453.203784 Eh
Sum of electronic and thermal Enthalpies -1453.202840 Eh
Sum of electronic and thermal Free Energies -1453.302409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 -7.0716 -4.0588 8.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0480 -188.1971 -178.9544 27.1244 14.5225 -6.4417

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