GENERAL INFO

Title: 000062829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
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: -963.962776398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6831 -0.7388 -1.4468 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4358 -129.4838 -129.2055 11.0722 -0.2205 3.6520

JOB |

Energies

Energy Value Units
SCF Done: -963.962785400 Eh
Zero-point correction 0.399633 Eh
Thermal correction to Energy 0.425287 Eh
Thermal correction to Enthalpy 0.426231 Eh
Thermal correction to Gibbs Free Energy 0.339542 Eh
Sum of electronic and zero-point Energies -963.563152 Eh
Sum of electronic and thermal Energies -963.537498 Eh
Sum of electronic and thermal Enthalpies -963.536554 Eh
Sum of electronic and thermal Free Energies -963.623243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4948 2.0660 0.3175 4.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4596 -127.1307 -132.8260 5.5946 10.0314 1.7276

Report data Creative Commons License
This HTML file Creative Commons License