GENERAL INFO

Title: 000161756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1040.08304917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 -1.1482 -4.4820 4.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0104 -129.4933 -139.8953 0.3235 3.6204 5.5287

JOB |

Energies

Energy Value Units
SCF Done: -1040.08302298 Eh
Zero-point correction 0.416736 Eh
Thermal correction to Energy 0.440996 Eh
Thermal correction to Enthalpy 0.441940 Eh
Thermal correction to Gibbs Free Energy 0.361990 Eh
Sum of electronic and zero-point Energies -1039.666287 Eh
Sum of electronic and thermal Energies -1039.642027 Eh
Sum of electronic and thermal Enthalpies -1039.641083 Eh
Sum of electronic and thermal Free Energies -1039.721033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -1.3176 4.4352 4.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9975 -129.1286 -140.5078 -0.3013 3.0702 -5.0745

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