GENERAL INFO

Title: 000251112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O8
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: -1413.35037609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6453 -4.3011 -0.3976 6.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9200 -165.9739 -166.1800 -9.2048 -4.6213 14.8285

JOB |

Energies

Energy Value Units
SCF Done: -1413.35038607 Eh
Zero-point correction 0.390236 Eh
Thermal correction to Energy 0.420190 Eh
Thermal correction to Enthalpy 0.421134 Eh
Thermal correction to Gibbs Free Energy 0.328940 Eh
Sum of electronic and zero-point Energies -1412.960150 Eh
Sum of electronic and thermal Energies -1412.930196 Eh
Sum of electronic and thermal Enthalpies -1412.929252 Eh
Sum of electronic and thermal Free Energies -1413.021446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6871 -4.2640 0.2913 6.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0121 -166.9210 -166.4491 8.8431 -3.8749 -14.7024

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