GENERAL INFO

Title: 000151924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 1
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: -813.731466559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -1.2121 0.2518 1.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7415 -116.8593 -123.2882 9.2142 -0.2480 -0.7038

JOB |

Energies

Energy Value Units
SCF Done: -813.731461036 Eh
Zero-point correction 0.403809 Eh
Thermal correction to Energy 0.421897 Eh
Thermal correction to Enthalpy 0.422841 Eh
Thermal correction to Gibbs Free Energy 0.358820 Eh
Sum of electronic and zero-point Energies -813.327652 Eh
Sum of electronic and thermal Energies -813.309564 Eh
Sum of electronic and thermal Enthalpies -813.308620 Eh
Sum of electronic and thermal Free Energies -813.372641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 -1.2144 -0.2466 1.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5787 -117.0823 -123.2880 -9.2524 -0.1947 0.6596

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