GENERAL INFO

Title: 000170819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1118.61400104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9159 2.9888 0.8977 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3837 -149.7208 -151.6463 7.3796 22.5715 -0.3072

JOB |

Energies

Energy Value Units
SCF Done: -1118.61399052 Eh
Zero-point correction 0.479871 Eh
Thermal correction to Energy 0.502948 Eh
Thermal correction to Enthalpy 0.503892 Eh
Thermal correction to Gibbs Free Energy 0.429225 Eh
Sum of electronic and zero-point Energies -1118.134119 Eh
Sum of electronic and thermal Energies -1118.111043 Eh
Sum of electronic and thermal Enthalpies -1118.110098 Eh
Sum of electronic and thermal Free Energies -1118.184765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9417 2.9956 -0.8461 3.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9945 -149.7163 -151.9628 -8.1559 23.1582 0.4466

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