GENERAL INFO

Title: 000164778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100456
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: -1005.35441597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5288 2.0862 -2.1719 6.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2243 -139.1094 -143.5816 -3.2574 1.3794 3.4442

JOB |

Energies

Energy Value Units
SCF Done: -1005.35438680 Eh
Zero-point correction 0.466941 Eh
Thermal correction to Energy 0.490006 Eh
Thermal correction to Enthalpy 0.490951 Eh
Thermal correction to Gibbs Free Energy 0.416109 Eh
Sum of electronic and zero-point Energies -1004.887446 Eh
Sum of electronic and thermal Energies -1004.864380 Eh
Sum of electronic and thermal Enthalpies -1004.863436 Eh
Sum of electronic and thermal Free Energies -1004.938278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4768 -2.1856 2.2059 6.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5120 -139.2785 -143.4157 3.4065 -2.1196 3.6121

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