GENERAL INFO

Title: 000282001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O3
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: -1080.57925895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5114 1.0919 -0.2770 1.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2580 -153.6615 -146.5122 -5.1160 4.7230 -2.2509

JOB |

Energies

Energy Value Units
SCF Done: -1080.57918442 Eh
Zero-point correction 0.472394 Eh
Thermal correction to Energy 0.494844 Eh
Thermal correction to Enthalpy 0.495788 Eh
Thermal correction to Gibbs Free Energy 0.423659 Eh
Sum of electronic and zero-point Energies -1080.106791 Eh
Sum of electronic and thermal Energies -1080.084341 Eh
Sum of electronic and thermal Enthalpies -1080.083397 Eh
Sum of electronic and thermal Free Energies -1080.155525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4826 -1.0569 0.4239 1.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2565 -154.4834 -145.6141 3.3692 -5.8879 -1.0012

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