GENERAL INFO

Title: 000111412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88489
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: -1192.78117382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 4.2638 -0.3374 4.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4082 -140.3502 -161.5418 -2.1264 9.9168 -0.1282

JOB |

Energies

Energy Value Units
SCF Done: -1192.78121234 Eh
Zero-point correction 0.463155 Eh
Thermal correction to Energy 0.493788 Eh
Thermal correction to Enthalpy 0.494733 Eh
Thermal correction to Gibbs Free Energy 0.397111 Eh
Sum of electronic and zero-point Energies -1192.318058 Eh
Sum of electronic and thermal Energies -1192.287424 Eh
Sum of electronic and thermal Enthalpies -1192.286480 Eh
Sum of electronic and thermal Free Energies -1192.384102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1903 3.6732 0.0721 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4574 -140.6944 -160.6220 -3.8300 9.3232 4.2750

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