GENERAL INFO

Title: 000061934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44639
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: -541.585040489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 1.7591 0.0268 1.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0347 -81.6063 -71.4133 -3.7081 -0.1597 0.5291

JOB |

Energies

Energy Value Units
SCF Done: -541.585033350 Eh
Zero-point correction 0.259163 Eh
Thermal correction to Energy 0.274675 Eh
Thermal correction to Enthalpy 0.275619 Eh
Thermal correction to Gibbs Free Energy 0.211296 Eh
Sum of electronic and zero-point Energies -541.325870 Eh
Sum of electronic and thermal Energies -541.310358 Eh
Sum of electronic and thermal Enthalpies -541.309414 Eh
Sum of electronic and thermal Free Energies -541.373738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3842 -1.7568 0.0663 1.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0081 -81.7385 -71.3957 -3.6375 0.2345 -0.2826

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