GENERAL INFO

Title: 000152243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98887
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: -1080.51924344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 -1.5257 -2.0647 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5446 -141.0439 -147.8026 7.6220 -2.4466 0.9858

JOB |

Energies

Energy Value Units
SCF Done: -1080.51915009 Eh
Zero-point correction 0.464408 Eh
Thermal correction to Energy 0.491936 Eh
Thermal correction to Enthalpy 0.492880 Eh
Thermal correction to Gibbs Free Energy 0.403662 Eh
Sum of electronic and zero-point Energies -1080.054742 Eh
Sum of electronic and thermal Energies -1080.027214 Eh
Sum of electronic and thermal Enthalpies -1080.026270 Eh
Sum of electronic and thermal Free Energies -1080.115488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 1.7424 1.9165 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2120 -142.0481 -147.8102 -8.2195 3.0000 1.0412

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