GENERAL INFO

Title: 000056775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.873698101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7017 -1.3029 -1.3477 2.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5377 -116.2447 -130.0992 -11.5271 5.6779 1.5738

JOB |

Energies

Energy Value Units
SCF Done: -888.873796098 Eh
Zero-point correction 0.407826 Eh
Thermal correction to Energy 0.427117 Eh
Thermal correction to Enthalpy 0.428062 Eh
Thermal correction to Gibbs Free Energy 0.361819 Eh
Sum of electronic and zero-point Energies -888.465970 Eh
Sum of electronic and thermal Energies -888.446679 Eh
Sum of electronic and thermal Enthalpies -888.445734 Eh
Sum of electronic and thermal Free Energies -888.511977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7149 -1.3681 1.2641 2.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1957 -116.3030 -130.1488 11.3580 6.1787 -0.7474

Report data Creative Commons License
This HTML file Creative Commons License