GENERAL INFO

Title: 000157135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1306.00205206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 -2.3753 1.8882 3.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4086 -171.8492 -174.2951 -14.7359 3.7202 12.4011

JOB |

Energies

Energy Value Units
SCF Done: -1306.00176462 Eh
Zero-point correction 0.484328 Eh
Thermal correction to Energy 0.509630 Eh
Thermal correction to Enthalpy 0.510574 Eh
Thermal correction to Gibbs Free Energy 0.431910 Eh
Sum of electronic and zero-point Energies -1305.517437 Eh
Sum of electronic and thermal Energies -1305.492135 Eh
Sum of electronic and thermal Enthalpies -1305.491191 Eh
Sum of electronic and thermal Free Energies -1305.569855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1590 -2.0840 -2.0227 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7438 -168.0019 -175.3893 15.1222 5.1409 -11.8732

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