GENERAL INFO

Title: 000180403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.161958411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8578 -0.1528 -0.1801 0.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4698 -122.1919 -141.2185 5.7880 -3.5857 -5.4259

JOB |

Energies

Energy Value Units
SCF Done: -966.161965672 Eh
Zero-point correction 0.436538 Eh
Thermal correction to Energy 0.460471 Eh
Thermal correction to Enthalpy 0.461416 Eh
Thermal correction to Gibbs Free Energy 0.379855 Eh
Sum of electronic and zero-point Energies -965.725427 Eh
Sum of electronic and thermal Energies -965.701494 Eh
Sum of electronic and thermal Enthalpies -965.700550 Eh
Sum of electronic and thermal Free Energies -965.782110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8518 0.1599 -0.2011 0.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6722 -122.3011 -141.0746 5.9407 3.5899 5.5098

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