GENERAL INFO

Title: 000006801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1115.25897603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1370 4.0027 0.1224 5.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6681 -141.7513 -142.5849 -25.3254 5.6285 -7.7815

JOB |

Energies

Energy Value Units
SCF Done: -1115.25893368 Eh
Zero-point correction 0.420097 Eh
Thermal correction to Energy 0.445555 Eh
Thermal correction to Enthalpy 0.446499 Eh
Thermal correction to Gibbs Free Energy 0.361331 Eh
Sum of electronic and zero-point Energies -1114.838837 Eh
Sum of electronic and thermal Energies -1114.813379 Eh
Sum of electronic and thermal Enthalpies -1114.812434 Eh
Sum of electronic and thermal Free Energies -1114.897603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1808 -3.9156 -0.5831 5.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3593 -139.4272 -144.7317 27.1688 -2.0938 -6.6654

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