GENERAL INFO

Title: 000158835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96852
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: -1002.06308508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 -1.4460 1.4211 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9749 -133.1807 -132.3891 -0.8540 -1.1137 -14.0602

JOB |

Energies

Energy Value Units
SCF Done: -1002.06312157 Eh
Zero-point correction 0.410933 Eh
Thermal correction to Energy 0.435012 Eh
Thermal correction to Enthalpy 0.435956 Eh
Thermal correction to Gibbs Free Energy 0.356809 Eh
Sum of electronic and zero-point Energies -1001.652188 Eh
Sum of electronic and thermal Energies -1001.628110 Eh
Sum of electronic and thermal Enthalpies -1001.627166 Eh
Sum of electronic and thermal Free Energies -1001.706312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -1.5994 -1.3030 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1668 -130.7749 -134.8955 0.8127 -1.9880 13.7560

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