GENERAL INFO

Title: 000013948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.872171995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5544 -0.2160 0.4967 0.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8634 -122.8946 -125.7818 18.2049 -5.6835 -0.1728

JOB |

Energies

Energy Value Units
SCF Done: -888.872271452 Eh
Zero-point correction 0.407413 Eh
Thermal correction to Energy 0.426824 Eh
Thermal correction to Enthalpy 0.427769 Eh
Thermal correction to Gibbs Free Energy 0.361198 Eh
Sum of electronic and zero-point Energies -888.464859 Eh
Sum of electronic and thermal Energies -888.445447 Eh
Sum of electronic and thermal Enthalpies -888.444503 Eh
Sum of electronic and thermal Free Energies -888.511074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5499 0.2454 -0.4885 0.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4565 -123.1250 -125.8742 -18.4555 4.6920 0.1305

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