GENERAL INFO

Title: 000193329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.54986752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2523 3.4596 -0.0687 4.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6591 -130.5182 -150.2442 -20.0338 -24.4401 -0.3456

JOB |

Energies

Energy Value Units
SCF Done: -1080.54986527 Eh
Zero-point correction 0.470833 Eh
Thermal correction to Energy 0.495205 Eh
Thermal correction to Enthalpy 0.496149 Eh
Thermal correction to Gibbs Free Energy 0.418369 Eh
Sum of electronic and zero-point Energies -1080.079032 Eh
Sum of electronic and thermal Energies -1080.054660 Eh
Sum of electronic and thermal Enthalpies -1080.053716 Eh
Sum of electronic and thermal Free Energies -1080.131496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2357 -3.4711 -0.0266 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4127 -131.0058 -150.5878 -20.5389 25.0314 0.5271

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