GENERAL INFO

Title: 000198184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -927.896468211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0999 0.6887 2.7888 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3686 -125.8606 -142.2596 -1.1070 -2.2176 1.8459

JOB |

Energies

Energy Value Units
SCF Done: -927.896496597 Eh
Zero-point correction 0.419912 Eh
Thermal correction to Energy 0.440692 Eh
Thermal correction to Enthalpy 0.441636 Eh
Thermal correction to Gibbs Free Energy 0.367628 Eh
Sum of electronic and zero-point Energies -927.476585 Eh
Sum of electronic and thermal Energies -927.455805 Eh
Sum of electronic and thermal Enthalpies -927.454860 Eh
Sum of electronic and thermal Free Energies -927.528869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 0.7386 -2.7773 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5898 -126.0446 -142.0680 1.4179 -2.5651 -1.2447

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