GENERAL INFO

Title: 000260987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O
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: -1153.84915603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3013 1.2252 -0.2582 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7768 -152.1724 -165.2474 -3.9055 -2.6229 -0.9129

JOB |

Energies

Energy Value Units
SCF Done: -1153.84915556 Eh
Zero-point correction 0.409169 Eh
Thermal correction to Energy 0.432283 Eh
Thermal correction to Enthalpy 0.433228 Eh
Thermal correction to Gibbs Free Energy 0.355698 Eh
Sum of electronic and zero-point Energies -1153.439987 Eh
Sum of electronic and thermal Energies -1153.416872 Eh
Sum of electronic and thermal Enthalpies -1153.415928 Eh
Sum of electronic and thermal Free Energies -1153.493458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 -1.2233 -0.2703 1.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6565 -152.2570 -165.2575 -3.8708 2.4753 1.1623

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