GENERAL INFO

Title: 000163929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 4
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: -1155.67521018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3753 -0.9440 -5.0068 5.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5220 -162.9387 -149.6185 -6.6800 -6.8313 2.5255

JOB |

Energies

Energy Value Units
SCF Done: -1155.67524346 Eh
Zero-point correction 0.477790 Eh
Thermal correction to Energy 0.501368 Eh
Thermal correction to Enthalpy 0.502312 Eh
Thermal correction to Gibbs Free Energy 0.426778 Eh
Sum of electronic and zero-point Energies -1155.197453 Eh
Sum of electronic and thermal Energies -1155.173876 Eh
Sum of electronic and thermal Enthalpies -1155.172932 Eh
Sum of electronic and thermal Free Energies -1155.248465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3656 0.7492 -5.0440 5.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4916 -163.1662 -149.2809 -6.5481 7.2018 -2.0942

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