GENERAL INFO

Title: 000072023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1230.69629377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 -5.2635 1.5611 5.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6213 -155.2145 -161.8591 7.3401 14.2517 -2.4380

JOB |

Energies

Energy Value Units
SCF Done: -1230.69624549 Eh
Zero-point correction 0.470887 Eh
Thermal correction to Energy 0.499888 Eh
Thermal correction to Enthalpy 0.500832 Eh
Thermal correction to Gibbs Free Energy 0.405628 Eh
Sum of electronic and zero-point Energies -1230.225359 Eh
Sum of electronic and thermal Energies -1230.196358 Eh
Sum of electronic and thermal Enthalpies -1230.195413 Eh
Sum of electronic and thermal Free Energies -1230.290618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2664 5.4734 0.3646 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7260 -154.1972 -164.6068 -1.4775 -14.9495 0.1827

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