GENERAL INFO

Title: 000160902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.35389161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0822 0.2853 -2.3754 6.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8659 -137.9595 -145.8150 2.6555 11.4517 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -1005.35387343 Eh
Zero-point correction 0.465568 Eh
Thermal correction to Energy 0.488963 Eh
Thermal correction to Enthalpy 0.489908 Eh
Thermal correction to Gibbs Free Energy 0.415695 Eh
Sum of electronic and zero-point Energies -1004.888306 Eh
Sum of electronic and thermal Energies -1004.864910 Eh
Sum of electronic and thermal Enthalpies -1004.863966 Eh
Sum of electronic and thermal Free Energies -1004.938179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0927 0.1894 2.3576 6.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7809 -138.0241 -145.7569 -3.1621 11.3216 -0.3562

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