GENERAL INFO

Title: 000146898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87227
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: -966.170252777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4332 -2.7253 2.5332 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6925 -133.9934 -138.8350 11.9959 11.8976 2.8886

JOB |

Energies

Energy Value Units
SCF Done: -966.170282380 Eh
Zero-point correction 0.439029 Eh
Thermal correction to Energy 0.460802 Eh
Thermal correction to Enthalpy 0.461746 Eh
Thermal correction to Gibbs Free Energy 0.390015 Eh
Sum of electronic and zero-point Energies -965.731253 Eh
Sum of electronic and thermal Energies -965.709480 Eh
Sum of electronic and thermal Enthalpies -965.708536 Eh
Sum of electronic and thermal Free Energies -965.780267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3943 -2.6799 2.6177 4.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7205 -133.8507 -139.2816 11.8390 12.2117 2.8386

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