GENERAL INFO

Title: 000287599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.882427158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7859 -0.8253 -0.4120 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6233 -129.0005 -123.2616 19.1628 -4.9512 -3.8497

JOB |

Energies

Energy Value Units
SCF Done: -888.882417061 Eh
Zero-point correction 0.408928 Eh
Thermal correction to Energy 0.427798 Eh
Thermal correction to Enthalpy 0.428742 Eh
Thermal correction to Gibbs Free Energy 0.363093 Eh
Sum of electronic and zero-point Energies -888.473489 Eh
Sum of electronic and thermal Energies -888.454619 Eh
Sum of electronic and thermal Enthalpies -888.453675 Eh
Sum of electronic and thermal Free Energies -888.519324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 0.8283 0.4094 1.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2468 -129.1429 -123.3238 -19.0814 4.9732 -3.7172

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