GENERAL INFO

Title: 000285903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178918
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: -541.605176763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4454 -76.6972 -74.4699 3.2630 -5.0374 3.3297

JOB |

Energies

Energy Value Units
SCF Done: -541.605215924 Eh
Zero-point correction 0.264986 Eh
Thermal correction to Energy 0.276638 Eh
Thermal correction to Enthalpy 0.277582 Eh
Thermal correction to Gibbs Free Energy 0.229440 Eh
Sum of electronic and zero-point Energies -541.340230 Eh
Sum of electronic and thermal Energies -541.328578 Eh
Sum of electronic and thermal Enthalpies -541.327634 Eh
Sum of electronic and thermal Free Energies -541.375776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3621 -77.0249 -74.2229 -3.4614 4.8424 3.2435

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