GENERAL INFO

Title: 000141954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -964.960608116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 -0.0218 0.1361 0.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8142 -145.5655 -129.7194 -1.1650 19.6514 -1.2851

JOB |

Energies

Energy Value Units
SCF Done: -964.960601036 Eh
Zero-point correction 0.413189 Eh
Thermal correction to Energy 0.437162 Eh
Thermal correction to Enthalpy 0.438106 Eh
Thermal correction to Gibbs Free Energy 0.355332 Eh
Sum of electronic and zero-point Energies -964.547412 Eh
Sum of electronic and thermal Energies -964.523439 Eh
Sum of electronic and thermal Enthalpies -964.522495 Eh
Sum of electronic and thermal Free Energies -964.605269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 0.1386 -0.0013 0.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9692 -129.6982 -145.6767 19.6634 0.2166 0.0678

Report data Creative Commons License
This HTML file Creative Commons License