GENERAL INFO

Title: 000008464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.25531259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2657 -2.2638 -0.9227 4.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0080 -140.1942 -151.0510 -6.6255 -16.0264 -3.6160

JOB |

Energies

Energy Value Units
SCF Done: -1041.25529287 Eh
Zero-point correction 0.432336 Eh
Thermal correction to Energy 0.459318 Eh
Thermal correction to Enthalpy 0.460262 Eh
Thermal correction to Gibbs Free Energy 0.371496 Eh
Sum of electronic and zero-point Energies -1040.822956 Eh
Sum of electronic and thermal Energies -1040.795975 Eh
Sum of electronic and thermal Enthalpies -1040.795031 Eh
Sum of electronic and thermal Free Energies -1040.883797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0137 2.8367 -0.1312 4.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1161 -145.7578 -146.3362 12.0905 10.2552 -6.9212

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