GENERAL INFO

Title: 000158847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96960
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: -1306.02521921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5679 -2.8638 0.0506 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1216 -175.3865 -165.7757 22.2520 -0.0514 12.2751

JOB |

Energies

Energy Value Units
SCF Done: -1306.02517555 Eh
Zero-point correction 0.478549 Eh
Thermal correction to Energy 0.508242 Eh
Thermal correction to Enthalpy 0.509186 Eh
Thermal correction to Gibbs Free Energy 0.416445 Eh
Sum of electronic and zero-point Energies -1305.546627 Eh
Sum of electronic and thermal Energies -1305.516934 Eh
Sum of electronic and thermal Enthalpies -1305.515990 Eh
Sum of electronic and thermal Free Energies -1305.608730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 -2.5657 -1.1301 3.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4842 -167.0995 -175.8614 -20.1754 -7.9771 -12.5248

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