GENERAL INFO

Title: 000243046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O
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: -813.746317202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0069 1.1083 0.3750 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2856 -113.7267 -124.9288 10.6776 1.0446 1.0562

JOB |

Energies

Energy Value Units
SCF Done: -813.746346745 Eh
Zero-point correction 0.403462 Eh
Thermal correction to Energy 0.421601 Eh
Thermal correction to Enthalpy 0.422545 Eh
Thermal correction to Gibbs Free Energy 0.359191 Eh
Sum of electronic and zero-point Energies -813.342885 Eh
Sum of electronic and thermal Energies -813.324746 Eh
Sum of electronic and thermal Enthalpies -813.323802 Eh
Sum of electronic and thermal Free Energies -813.387155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 -1.1230 0.3139 1.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6452 -113.5237 -125.0081 10.8069 -0.4046 -0.3386

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