GENERAL INFO

Title: 000014435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9326
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: -1230.82468449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1525 2.2182 -3.4357 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4283 -167.1447 -166.5487 17.4827 -15.8002 0.7653

JOB |

Energies

Energy Value Units
SCF Done: -1230.82461658 Eh
Zero-point correction 0.469117 Eh
Thermal correction to Energy 0.498948 Eh
Thermal correction to Enthalpy 0.499892 Eh
Thermal correction to Gibbs Free Energy 0.405364 Eh
Sum of electronic and zero-point Energies -1230.355500 Eh
Sum of electronic and thermal Energies -1230.325669 Eh
Sum of electronic and thermal Enthalpies -1230.324725 Eh
Sum of electronic and thermal Free Energies -1230.419253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1504 3.6710 -1.8028 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0492 -169.6963 -165.5004 23.0566 -5.8344 -0.6139

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