GENERAL INFO

Title: 000101785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 5
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: -1192.80361408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6982 1.7872 2.4501 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7699 -154.1132 -157.4821 -10.5136 9.2735 0.2845

JOB |

Energies

Energy Value Units
SCF Done: -1192.80357571 Eh
Zero-point correction 0.473979 Eh
Thermal correction to Energy 0.498899 Eh
Thermal correction to Enthalpy 0.499843 Eh
Thermal correction to Gibbs Free Energy 0.421892 Eh
Sum of electronic and zero-point Energies -1192.329597 Eh
Sum of electronic and thermal Energies -1192.304677 Eh
Sum of electronic and thermal Enthalpies -1192.303733 Eh
Sum of electronic and thermal Free Energies -1192.381684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7376 1.6997 2.4843 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4283 -153.7301 -157.5857 -9.7748 9.9605 0.5729

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