GENERAL INFO

Title: 000050607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32778
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: -541.582958126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6540 -0.5445 -1.3079 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5810 -70.3314 -74.4439 3.7122 6.2692 -2.6402

JOB |

Energies

Energy Value Units
SCF Done: -541.582955955 Eh
Zero-point correction 0.259144 Eh
Thermal correction to Energy 0.273608 Eh
Thermal correction to Enthalpy 0.274552 Eh
Thermal correction to Gibbs Free Energy 0.215100 Eh
Sum of electronic and zero-point Energies -541.323812 Eh
Sum of electronic and thermal Energies -541.309348 Eh
Sum of electronic and thermal Enthalpies -541.308404 Eh
Sum of electronic and thermal Free Energies -541.367856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6112 -0.6396 -1.3181 2.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2881 -70.7022 -74.5048 4.2327 6.2443 -2.9329

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