GENERAL INFO

Title: 000179566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1007.78261309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 -1.1254 -0.8074 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6801 -151.8005 -133.4572 4.0571 -1.3585 1.9153

JOB |

Energies

Energy Value Units
SCF Done: -1007.78258268 Eh
Zero-point correction 0.503196 Eh
Thermal correction to Energy 0.532340 Eh
Thermal correction to Enthalpy 0.533284 Eh
Thermal correction to Gibbs Free Energy 0.439645 Eh
Sum of electronic and zero-point Energies -1007.279387 Eh
Sum of electronic and thermal Energies -1007.250242 Eh
Sum of electronic and thermal Enthalpies -1007.249298 Eh
Sum of electronic and thermal Free Energies -1007.342938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5018 -1.0922 -0.8281 1.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5364 -152.2082 -133.2073 4.0639 -0.8605 1.4216

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