GENERAL INFO

Title: 000182918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113665
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: -1005.41664843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 -0.1641 0.1042 0.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9307 -152.5342 -138.3941 0.9940 3.4049 -1.3359

JOB |

Energies

Energy Value Units
SCF Done: -1005.41660448 Eh
Zero-point correction 0.463831 Eh
Thermal correction to Energy 0.488675 Eh
Thermal correction to Enthalpy 0.489619 Eh
Thermal correction to Gibbs Free Energy 0.405541 Eh
Sum of electronic and zero-point Energies -1004.952773 Eh
Sum of electronic and thermal Energies -1004.927929 Eh
Sum of electronic and thermal Enthalpies -1004.926985 Eh
Sum of electronic and thermal Free Energies -1005.011064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 0.1913 -0.0293 0.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1498 -149.3630 -141.3777 0.4825 -3.8401 -6.1184

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