GENERAL INFO

Title: 000261258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169321
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: -813.707586696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8740 -0.2190 -1.6887 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5774 -114.3430 -122.0622 2.9477 8.0398 -0.3065

JOB |

Energies

Energy Value Units
SCF Done: -813.707589864 Eh
Zero-point correction 0.402674 Eh
Thermal correction to Energy 0.420760 Eh
Thermal correction to Enthalpy 0.421704 Eh
Thermal correction to Gibbs Free Energy 0.358119 Eh
Sum of electronic and zero-point Energies -813.304915 Eh
Sum of electronic and thermal Energies -813.286830 Eh
Sum of electronic and thermal Enthalpies -813.285886 Eh
Sum of electronic and thermal Free Energies -813.349471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8442 -0.1810 1.7765 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3505 -114.3297 -122.4535 -2.8235 8.8320 0.2606

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