GENERAL INFO

Title: 000110667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88924
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: -541.611849651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8685 4.5318 -2.5201 5.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1874 -82.1083 -75.6106 -9.1317 4.3346 3.9802

JOB |

Energies

Energy Value Units
SCF Done: -541.611836323 Eh
Zero-point correction 0.261811 Eh
Thermal correction to Energy 0.275569 Eh
Thermal correction to Enthalpy 0.276513 Eh
Thermal correction to Gibbs Free Energy 0.220674 Eh
Sum of electronic and zero-point Energies -541.350025 Eh
Sum of electronic and thermal Energies -541.336267 Eh
Sum of electronic and thermal Enthalpies -541.335323 Eh
Sum of electronic and thermal Free Energies -541.391163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7779 -4.6106 2.4042 5.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9048 -82.9340 -75.3131 9.3441 -4.1771 3.8485

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