GENERAL INFO

Title: 000265657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O7
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: -1339.52802304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7816 -1.6749 -0.1746 2.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5147 -153.7338 -167.3144 -21.0878 1.3665 4.9034

JOB |

Energies

Energy Value Units
SCF Done: -1339.52806120 Eh
Zero-point correction 0.407390 Eh
Thermal correction to Energy 0.437528 Eh
Thermal correction to Enthalpy 0.438472 Eh
Thermal correction to Gibbs Free Energy 0.345021 Eh
Sum of electronic and zero-point Energies -1339.120671 Eh
Sum of electronic and thermal Energies -1339.090533 Eh
Sum of electronic and thermal Enthalpies -1339.089589 Eh
Sum of electronic and thermal Free Energies -1339.183040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7116 1.7536 -0.0635 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1973 -151.3116 -167.7887 -22.5360 -3.3201 -3.6288

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