GENERAL INFO

Title: 000186143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 O 3
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: -1155.44058645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4613 1.0161 0.8672 1.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7349 -149.5114 -154.7416 -1.9304 5.0837 -1.9266

JOB |

Energies

Energy Value Units
SCF Done: -1155.44053893 Eh
Zero-point correction 0.457178 Eh
Thermal correction to Energy 0.483597 Eh
Thermal correction to Enthalpy 0.484541 Eh
Thermal correction to Gibbs Free Energy 0.395809 Eh
Sum of electronic and zero-point Energies -1154.983360 Eh
Sum of electronic and thermal Energies -1154.956942 Eh
Sum of electronic and thermal Enthalpies -1154.955998 Eh
Sum of electronic and thermal Free Energies -1155.044730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5390 0.9089 0.9384 1.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5000 -148.7560 -154.6123 -1.2562 4.6277 -2.1270

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