GENERAL INFO

Title: 000253007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O8
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: -1414.54026228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3095 -2.3857 1.8205 6.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8167 -157.1485 -162.9372 14.4392 4.5713 -11.6895

JOB |

Energies

Energy Value Units
SCF Done: -1414.54020222 Eh
Zero-point correction 0.410780 Eh
Thermal correction to Energy 0.442378 Eh
Thermal correction to Enthalpy 0.443322 Eh
Thermal correction to Gibbs Free Energy 0.345528 Eh
Sum of electronic and zero-point Energies -1414.129422 Eh
Sum of electronic and thermal Energies -1414.097824 Eh
Sum of electronic and thermal Enthalpies -1414.096880 Eh
Sum of electronic and thermal Free Energies -1414.194674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3795 1.9138 2.1058 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3112 -157.9847 -165.2041 11.6959 -2.8044 12.2779

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