GENERAL INFO

Title: 000175304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107164
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: -890.092020756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 -0.7230 1.3314 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4078 -129.6372 -128.7234 -3.2468 5.0164 -1.0201

JOB |

Energies

Energy Value Units
SCF Done: -890.092043597 Eh
Zero-point correction 0.425475 Eh
Thermal correction to Energy 0.447144 Eh
Thermal correction to Enthalpy 0.448088 Eh
Thermal correction to Gibbs Free Energy 0.372157 Eh
Sum of electronic and zero-point Energies -889.666568 Eh
Sum of electronic and thermal Energies -889.644900 Eh
Sum of electronic and thermal Enthalpies -889.643956 Eh
Sum of electronic and thermal Free Energies -889.719887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3751 1.4804 -0.2934 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6462 -127.8947 -130.0922 -6.0662 1.5884 -0.7326

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