GENERAL INFO

Title: 000250790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155534
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: -1080.57415270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2282 2.0126 -2.9919 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2271 -155.5640 -145.2490 -24.2341 -14.6218 -2.1340

JOB |

Energies

Energy Value Units
SCF Done: -1080.57414540 Eh
Zero-point correction 0.474137 Eh
Thermal correction to Energy 0.496421 Eh
Thermal correction to Enthalpy 0.497365 Eh
Thermal correction to Gibbs Free Energy 0.424678 Eh
Sum of electronic and zero-point Energies -1080.100008 Eh
Sum of electronic and thermal Energies -1080.077725 Eh
Sum of electronic and thermal Enthalpies -1080.076780 Eh
Sum of electronic and thermal Free Energies -1080.149467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2653 -1.9514 -3.0046 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1876 -155.9498 -145.0243 -24.6690 13.7149 1.6987

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