GENERAL INFO

Title: 000066403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -850.817399366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 0.8562 0.8614 1.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5693 -114.6554 -122.6301 11.7916 -9.2441 -0.4258

JOB |

Energies

Energy Value Units
SCF Done: -850.817369046 Eh
Zero-point correction 0.399867 Eh
Thermal correction to Energy 0.419313 Eh
Thermal correction to Enthalpy 0.420257 Eh
Thermal correction to Gibbs Free Energy 0.353144 Eh
Sum of electronic and zero-point Energies -850.417502 Eh
Sum of electronic and thermal Energies -850.398056 Eh
Sum of electronic and thermal Enthalpies -850.397112 Eh
Sum of electronic and thermal Free Energies -850.464225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 0.8462 -0.8695 1.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4773 -114.2095 -122.3591 -11.7769 -9.1643 0.8267

Report data Creative Commons License
This HTML file Creative Commons License