GENERAL INFO

Title: 000019126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.066150864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7620 -0.8475 0.2104 6.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1747 -125.1835 -126.3154 14.2387 1.0855 -1.5021

JOB |

Energies

Energy Value Units
SCF Done: -890.066217932 Eh
Zero-point correction 0.428107 Eh
Thermal correction to Energy 0.448112 Eh
Thermal correction to Enthalpy 0.449056 Eh
Thermal correction to Gibbs Free Energy 0.381795 Eh
Sum of electronic and zero-point Energies -889.638111 Eh
Sum of electronic and thermal Energies -889.618106 Eh
Sum of electronic and thermal Enthalpies -889.617162 Eh
Sum of electronic and thermal Free Energies -889.684423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7592 -0.8921 -0.0557 6.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2155 -125.3178 -126.4633 -14.6213 2.1314 1.7695

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