GENERAL INFO

Title: 000180381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.163253333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8144 1.1808 -0.1625 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1505 -137.7581 -132.7797 -7.5415 3.6891 -9.4862

JOB |

Energies

Energy Value Units
SCF Done: -966.163214399 Eh
Zero-point correction 0.436262 Eh
Thermal correction to Energy 0.459434 Eh
Thermal correction to Enthalpy 0.460379 Eh
Thermal correction to Gibbs Free Energy 0.381254 Eh
Sum of electronic and zero-point Energies -965.726952 Eh
Sum of electronic and thermal Energies -965.703780 Eh
Sum of electronic and thermal Enthalpies -965.702836 Eh
Sum of electronic and thermal Free Energies -965.781961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7464 -1.2677 -0.2361 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8540 -136.3499 -135.8327 -9.4016 -4.1994 8.5282

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