GENERAL INFO

Title: 000253008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158642
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: -1414.55452810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5743 -3.6493 1.6515 4.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5986 -161.8617 -166.6778 7.7593 -0.3084 10.5519

JOB |

Energies

Energy Value Units
SCF Done: -1414.55459462 Eh
Zero-point correction 0.409940 Eh
Thermal correction to Energy 0.441115 Eh
Thermal correction to Enthalpy 0.442059 Eh
Thermal correction to Gibbs Free Energy 0.345488 Eh
Sum of electronic and zero-point Energies -1414.144655 Eh
Sum of electronic and thermal Energies -1414.113479 Eh
Sum of electronic and thermal Enthalpies -1414.112535 Eh
Sum of electronic and thermal Free Energies -1414.209107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6193 3.2871 2.2370 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7445 -160.3231 -168.8228 6.3220 4.1956 -9.6300

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