GENERAL INFO

Title: 000182758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113780
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: -888.854710763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4646 1.1709 2.8990 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9234 -119.9606 -128.1461 -10.8481 4.7462 -3.1226

JOB |

Energies

Energy Value Units
SCF Done: -888.854717287 Eh
Zero-point correction 0.406844 Eh
Thermal correction to Energy 0.426220 Eh
Thermal correction to Enthalpy 0.427164 Eh
Thermal correction to Gibbs Free Energy 0.359957 Eh
Sum of electronic and zero-point Energies -888.447873 Eh
Sum of electronic and thermal Energies -888.428497 Eh
Sum of electronic and thermal Enthalpies -888.427553 Eh
Sum of electronic and thermal Free Energies -888.494760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4483 1.1476 2.9274 4.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6208 -119.7680 -128.3758 -10.7898 5.2324 -2.9148

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