GENERAL INFO

Title: 000010545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.300558392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1566 2.7853 1.8707 3.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4305 -76.6287 -72.9420 -1.7316 -2.1347 -3.7236

JOB |

Energies

Energy Value Units
SCF Done: -540.300579006 Eh
Zero-point correction 0.238360 Eh
Thermal correction to Energy 0.250806 Eh
Thermal correction to Enthalpy 0.251750 Eh
Thermal correction to Gibbs Free Energy 0.201193 Eh
Sum of electronic and zero-point Energies -540.062219 Eh
Sum of electronic and thermal Energies -540.049773 Eh
Sum of electronic and thermal Enthalpies -540.048829 Eh
Sum of electronic and thermal Free Energies -540.099386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1786 2.6570 2.0468 3.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4826 -76.2650 -73.4324 -1.7317 -2.3761 -3.9852

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