GENERAL INFO

Title: 000157915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94829
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: -1155.71020554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8127 -0.5905 1.9571 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1055 -150.6361 -158.0222 -7.4563 -15.4574 1.6666

JOB |

Energies

Energy Value Units
SCF Done: -1155.71018966 Eh
Zero-point correction 0.477487 Eh
Thermal correction to Energy 0.501586 Eh
Thermal correction to Enthalpy 0.502530 Eh
Thermal correction to Gibbs Free Energy 0.423855 Eh
Sum of electronic and zero-point Energies -1155.232703 Eh
Sum of electronic and thermal Energies -1155.208604 Eh
Sum of electronic and thermal Enthalpies -1155.207659 Eh
Sum of electronic and thermal Free Energies -1155.286335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8189 0.4935 1.9787 2.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8289 -150.4298 -158.1406 -8.2180 14.7633 -1.3477

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