GENERAL INFO

Title: 000014861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9089
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: -541.513941556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1548 -1.5383 0.3524 2.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5634 -76.8573 -72.2324 -7.7600 -0.1512 -1.4874

JOB |

Energies

Energy Value Units
SCF Done: -541.513916380 Eh
Zero-point correction 0.257739 Eh
Thermal correction to Energy 0.273116 Eh
Thermal correction to Enthalpy 0.274060 Eh
Thermal correction to Gibbs Free Energy 0.215374 Eh
Sum of electronic and zero-point Energies -541.256177 Eh
Sum of electronic and thermal Energies -541.240801 Eh
Sum of electronic and thermal Enthalpies -541.239856 Eh
Sum of electronic and thermal Free Energies -541.298543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1624 1.5278 0.3516 2.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8419 -76.5660 -72.3445 -7.6612 0.2087 1.9459

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