GENERAL INFO

Title: 000101637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 6
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: -1344.04780379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9518 1.4741 1.9423 4.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5338 -176.9570 -169.2747 -28.6709 -21.5740 -16.1774

JOB |

Energies

Energy Value Units
SCF Done: -1344.04771293 Eh
Zero-point correction 0.488328 Eh
Thermal correction to Energy 0.516484 Eh
Thermal correction to Enthalpy 0.517428 Eh
Thermal correction to Gibbs Free Energy 0.428849 Eh
Sum of electronic and zero-point Energies -1343.559385 Eh
Sum of electronic and thermal Energies -1343.531229 Eh
Sum of electronic and thermal Enthalpies -1343.530285 Eh
Sum of electronic and thermal Free Energies -1343.618864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9589 -0.7399 -2.3115 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5310 -163.0242 -182.6804 15.9545 31.8887 -13.1821

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