GENERAL INFO

Title: 000234230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.581449784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -0.7071 4.2452 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4459 -73.9620 -75.8056 -7.1517 -1.1095 0.3346

JOB |

Energies

Energy Value Units
SCF Done: -541.581550144 Eh
Zero-point correction 0.257443 Eh
Thermal correction to Energy 0.272393 Eh
Thermal correction to Enthalpy 0.273337 Eh
Thermal correction to Gibbs Free Energy 0.217502 Eh
Sum of electronic and zero-point Energies -541.324107 Eh
Sum of electronic and thermal Energies -541.309158 Eh
Sum of electronic and thermal Enthalpies -541.308213 Eh
Sum of electronic and thermal Free Energies -541.364048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -4.3036 0.0293 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6389 -76.1321 -73.7086 -0.0556 -7.1200 0.0153

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