GENERAL INFO

Title: 000265215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O7
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: -1344.27196250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.3126 0.7405 0.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3865 -143.0164 -170.6620 -1.7325 -9.8152 -0.0901

JOB |

Energies

Energy Value Units
SCF Done: -1344.27187306 Eh
Zero-point correction 0.493680 Eh
Thermal correction to Energy 0.527269 Eh
Thermal correction to Enthalpy 0.528213 Eh
Thermal correction to Gibbs Free Energy 0.424308 Eh
Sum of electronic and zero-point Energies -1343.778194 Eh
Sum of electronic and thermal Energies -1343.744604 Eh
Sum of electronic and thermal Enthalpies -1343.743660 Eh
Sum of electronic and thermal Free Energies -1343.847565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0602 -0.3097 -0.7387 0.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4868 -142.9138 -169.5791 -1.4028 -10.1333 -2.8407

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