GENERAL INFO

Title: 000115818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 4
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: -965.445471958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2374 1.0614 -2.6735 2.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6344 -119.9368 -137.3090 -1.4818 11.7618 0.0852

JOB |

Energies

Energy Value Units
SCF Done: -965.445327648 Eh
Zero-point correction 0.439690 Eh
Thermal correction to Energy 0.465683 Eh
Thermal correction to Enthalpy 0.466627 Eh
Thermal correction to Gibbs Free Energy 0.376811 Eh
Sum of electronic and zero-point Energies -965.005638 Eh
Sum of electronic and thermal Energies -964.979645 Eh
Sum of electronic and thermal Enthalpies -964.978701 Eh
Sum of electronic and thermal Free Energies -965.068517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 0.2596 2.8658 2.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7683 -121.2500 -136.1403 -1.9014 11.9939 4.5173

Report data Creative Commons License
This HTML file Creative Commons License