GENERAL INFO

Title: 000144832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 1
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: -1081.32058752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0856 0.6638 0.5432 2.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5441 -149.1486 -155.8321 -4.5149 2.1871 -0.2951

JOB |

Energies

Energy Value Units
SCF Done: -1081.32056836 Eh
Zero-point correction 0.457186 Eh
Thermal correction to Energy 0.483708 Eh
Thermal correction to Enthalpy 0.484652 Eh
Thermal correction to Gibbs Free Energy 0.400849 Eh
Sum of electronic and zero-point Energies -1080.863383 Eh
Sum of electronic and thermal Energies -1080.836860 Eh
Sum of electronic and thermal Enthalpies -1080.835916 Eh
Sum of electronic and thermal Free Energies -1080.919719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 -0.6591 -0.6947 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7111 -149.5428 -156.1639 4.3100 -1.7890 -0.4783

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