GENERAL INFO

Title: 000242699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O7
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: -1378.76550764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1066 -1.5445 -0.5647 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9186 -156.5205 -168.6708 -7.8098 -12.7511 0.0717

JOB |

Energies

Energy Value Units
SCF Done: -1378.76542083 Eh
Zero-point correction 0.439413 Eh
Thermal correction to Energy 0.469113 Eh
Thermal correction to Enthalpy 0.470057 Eh
Thermal correction to Gibbs Free Energy 0.378184 Eh
Sum of electronic and zero-point Energies -1378.326008 Eh
Sum of electronic and thermal Energies -1378.296308 Eh
Sum of electronic and thermal Enthalpies -1378.295364 Eh
Sum of electronic and thermal Free Energies -1378.387236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -1.5915 0.4260 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7762 -157.6330 -169.6221 8.2984 -10.7385 1.9363

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