GENERAL INFO

Title: 000168724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1080.32017961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2433 1.7075 1.6396 2.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3956 -152.8138 -148.9540 7.3638 7.7662 -4.4273

JOB |

Energies

Energy Value Units
SCF Done: -1080.32002564 Eh
Zero-point correction 0.450644 Eh
Thermal correction to Energy 0.476515 Eh
Thermal correction to Enthalpy 0.477459 Eh
Thermal correction to Gibbs Free Energy 0.390246 Eh
Sum of electronic and zero-point Energies -1079.869382 Eh
Sum of electronic and thermal Energies -1079.843511 Eh
Sum of electronic and thermal Enthalpies -1079.842566 Eh
Sum of electronic and thermal Free Energies -1079.929779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6799 0.1184 -2.2776 2.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9836 -146.4250 -160.4410 -0.9633 2.4920 1.3742

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