GENERAL INFO

Title: 000253538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.61945399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0803 0.5049 0.7661 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1796 -137.9158 -146.7386 -1.7722 -22.5205 1.6000

JOB |

Energies

Energy Value Units
SCF Done: -1006.61945800 Eh
Zero-point correction 0.490448 Eh
Thermal correction to Energy 0.513737 Eh
Thermal correction to Enthalpy 0.514681 Eh
Thermal correction to Gibbs Free Energy 0.440193 Eh
Sum of electronic and zero-point Energies -1006.129010 Eh
Sum of electronic and thermal Energies -1006.105721 Eh
Sum of electronic and thermal Enthalpies -1006.104777 Eh
Sum of electronic and thermal Free Energies -1006.179265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0827 -0.5169 -0.7480 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3984 -137.9106 -146.9739 1.6869 22.7295 1.5555

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