GENERAL INFO

Title: 000183482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1306.53912468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 0.7700 1.8398 1.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6590 -177.1065 -167.2284 -8.1205 1.6960 2.1290

JOB |

Energies

Energy Value Units
SCF Done: -1306.53903404 Eh
Zero-point correction 0.458989 Eh
Thermal correction to Energy 0.484943 Eh
Thermal correction to Enthalpy 0.485887 Eh
Thermal correction to Gibbs Free Energy 0.400825 Eh
Sum of electronic and zero-point Energies -1306.080045 Eh
Sum of electronic and thermal Energies -1306.054091 Eh
Sum of electronic and thermal Enthalpies -1306.053147 Eh
Sum of electronic and thermal Free Energies -1306.138209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5538 0.5910 -1.8274 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9990 -169.9277 -167.2625 -5.1818 1.4424 0.1626

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