GENERAL INFO

Title: 000182924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1002.05741606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3317 0.1746 1.9777 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7697 -129.6749 -140.0819 -16.6931 -7.4912 4.9856

JOB |

Energies

Energy Value Units
SCF Done: -1002.05739473 Eh
Zero-point correction 0.410527 Eh
Thermal correction to Energy 0.433849 Eh
Thermal correction to Enthalpy 0.434793 Eh
Thermal correction to Gibbs Free Energy 0.356216 Eh
Sum of electronic and zero-point Energies -1001.646868 Eh
Sum of electronic and thermal Energies -1001.623546 Eh
Sum of electronic and thermal Enthalpies -1001.622602 Eh
Sum of electronic and thermal Free Energies -1001.701179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 0.6920 1.8721 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6353 -128.8043 -142.2235 -17.5755 -2.0073 1.1670

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