GENERAL INFO

Title: 000193616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -891.213696135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 -0.8844 1.2232 1.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0912 -123.1568 -126.3694 -0.1478 -10.6962 0.3785

JOB |

Energies

Energy Value Units
SCF Done: -891.213699663 Eh
Zero-point correction 0.441247 Eh
Thermal correction to Energy 0.467499 Eh
Thermal correction to Enthalpy 0.468443 Eh
Thermal correction to Gibbs Free Energy 0.378179 Eh
Sum of electronic and zero-point Energies -890.772453 Eh
Sum of electronic and thermal Energies -890.746201 Eh
Sum of electronic and thermal Enthalpies -890.745256 Eh
Sum of electronic and thermal Free Energies -890.835521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4006 -0.8676 -1.2369 1.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9183 -123.2148 -126.3992 0.3843 -10.5252 -0.3671

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