GENERAL INFO

Title: 000162599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1078.12028749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 1.8379 0.5546 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6059 -134.6653 -146.6855 1.3484 -0.7032 -6.6374

JOB |

Energies

Energy Value Units
SCF Done: -1078.12025588 Eh
Zero-point correction 0.418828 Eh
Thermal correction to Energy 0.445535 Eh
Thermal correction to Enthalpy 0.446480 Eh
Thermal correction to Gibbs Free Energy 0.358397 Eh
Sum of electronic and zero-point Energies -1077.701428 Eh
Sum of electronic and thermal Energies -1077.674720 Eh
Sum of electronic and thermal Enthalpies -1077.673776 Eh
Sum of electronic and thermal Free Energies -1077.761859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 1.5203 1.1646 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4383 -131.9926 -149.6077 1.9016 -0.0315 -1.1174

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