GENERAL INFO

Title: 000170879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 2
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: -965.009863758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 1.0514 -1.9468 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3257 -139.1765 -139.3813 0.5661 3.2623 -4.7777

JOB |

Energies

Energy Value Units
SCF Done: -965.009906571 Eh
Zero-point correction 0.413301 Eh
Thermal correction to Energy 0.436409 Eh
Thermal correction to Enthalpy 0.437354 Eh
Thermal correction to Gibbs Free Energy 0.356537 Eh
Sum of electronic and zero-point Energies -964.596605 Eh
Sum of electronic and thermal Energies -964.573497 Eh
Sum of electronic and thermal Enthalpies -964.572553 Eh
Sum of electronic and thermal Free Energies -964.653370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0644 -2.0853 -0.7276 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2318 -137.1212 -140.6135 3.5131 -1.4267 4.6773

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