GENERAL INFO

Title: 000133659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68224
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: -890.083458966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4244 -0.4028 -1.2268 4.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1325 -123.9790 -129.9755 -19.0583 4.4682 3.9119

JOB |

Energies

Energy Value Units
SCF Done: -890.083426373 Eh
Zero-point correction 0.429771 Eh
Thermal correction to Energy 0.449695 Eh
Thermal correction to Enthalpy 0.450639 Eh
Thermal correction to Gibbs Free Energy 0.382696 Eh
Sum of electronic and zero-point Energies -889.653656 Eh
Sum of electronic and thermal Energies -889.633732 Eh
Sum of electronic and thermal Enthalpies -889.632788 Eh
Sum of electronic and thermal Free Energies -889.700730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4137 -0.4465 1.2500 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6241 -124.2247 -129.9882 19.3892 4.3037 -3.7724

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