GENERAL INFO

Title: 000270597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.29967075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 0.9557 1.2651 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3369 -147.7982 -145.1611 -3.3333 -5.8972 2.8342

JOB |

Energies

Energy Value Units
SCF Done: -1264.29953963 Eh
Zero-point correction 0.404290 Eh
Thermal correction to Energy 0.433005 Eh
Thermal correction to Enthalpy 0.433950 Eh
Thermal correction to Gibbs Free Energy 0.342246 Eh
Sum of electronic and zero-point Energies -1263.895250 Eh
Sum of electronic and thermal Energies -1263.866534 Eh
Sum of electronic and thermal Enthalpies -1263.865590 Eh
Sum of electronic and thermal Free Energies -1263.957294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6473 0.9974 1.2353 1.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3148 -147.1444 -145.9537 -4.9677 -4.7794 2.9430

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