GENERAL INFO

Title: 000252815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192635
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: -1080.56204268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4424 1.4027 2.3360 6.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4823 -143.4243 -151.5860 -0.0284 -1.1997 -5.6467

JOB |

Energies

Energy Value Units
SCF Done: -1080.56200720 Eh
Zero-point correction 0.471768 Eh
Thermal correction to Energy 0.494881 Eh
Thermal correction to Enthalpy 0.495825 Eh
Thermal correction to Gibbs Free Energy 0.419710 Eh
Sum of electronic and zero-point Energies -1080.090239 Eh
Sum of electronic and thermal Energies -1080.067126 Eh
Sum of electronic and thermal Enthalpies -1080.066182 Eh
Sum of electronic and thermal Free Energies -1080.142297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4163 1.8232 2.0924 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3703 -144.8552 -150.1727 0.6566 -1.0953 -6.4613

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