GENERAL INFO

Title: 000092570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.594902771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5917 -1.5313 -0.2241 1.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1821 -78.1829 -75.0352 1.9801 0.4436 -0.3040

JOB |

Energies

Energy Value Units
SCF Done: -541.594891027 Eh
Zero-point correction 0.258949 Eh
Thermal correction to Energy 0.274407 Eh
Thermal correction to Enthalpy 0.275351 Eh
Thermal correction to Gibbs Free Energy 0.214596 Eh
Sum of electronic and zero-point Energies -541.335942 Eh
Sum of electronic and thermal Energies -541.320484 Eh
Sum of electronic and thermal Enthalpies -541.319540 Eh
Sum of electronic and thermal Free Energies -541.380295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6025 -1.5437 0.0125 1.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0716 -78.1945 -75.0145 -1.9884 0.0154 0.0086

Report data Creative Commons License
This HTML file Creative Commons License