GENERAL INFO

Title: 000244809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3
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: -964.011704010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7947 2.4826 -0.4319 4.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8857 -130.5938 -129.9625 2.3736 5.1804 0.3210

JOB |

Energies

Energy Value Units
SCF Done: -964.011716048 Eh
Zero-point correction 0.411232 Eh
Thermal correction to Energy 0.431671 Eh
Thermal correction to Enthalpy 0.432615 Eh
Thermal correction to Gibbs Free Energy 0.363373 Eh
Sum of electronic and zero-point Energies -963.600484 Eh
Sum of electronic and thermal Energies -963.580045 Eh
Sum of electronic and thermal Enthalpies -963.579101 Eh
Sum of electronic and thermal Free Energies -963.648343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8359 -2.4139 0.4578 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1756 -130.6502 -129.9164 -3.0294 -4.9667 0.2555

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