GENERAL INFO

Title: 000061839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44688
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: -541.583312800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3418 0.9425 -1.1674 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5557 -72.0992 -74.8056 -4.9126 4.3955 3.0408

JOB |

Energies

Energy Value Units
SCF Done: -541.583308738 Eh
Zero-point correction 0.259168 Eh
Thermal correction to Energy 0.273688 Eh
Thermal correction to Enthalpy 0.274632 Eh
Thermal correction to Gibbs Free Energy 0.213901 Eh
Sum of electronic and zero-point Energies -541.324141 Eh
Sum of electronic and thermal Energies -541.309621 Eh
Sum of electronic and thermal Enthalpies -541.308677 Eh
Sum of electronic and thermal Free Energies -541.369408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 0.9111 -1.1928 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4619 -72.0382 -74.9430 -4.8408 4.4512 3.0409

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