GENERAL INFO

Title: 000284869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.751697060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 -3.4704 -2.2844 4.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1859 -84.9551 -82.2843 -6.2631 -11.6619 -3.1638

JOB |

Energies

Energy Value Units
SCF Done: -616.751672517 Eh
Zero-point correction 0.263193 Eh
Thermal correction to Energy 0.279834 Eh
Thermal correction to Enthalpy 0.280778 Eh
Thermal correction to Gibbs Free Energy 0.213125 Eh
Sum of electronic and zero-point Energies -616.488479 Eh
Sum of electronic and thermal Energies -616.471838 Eh
Sum of electronic and thermal Enthalpies -616.470894 Eh
Sum of electronic and thermal Free Energies -616.538548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 -4.0232 -1.0052 4.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5212 -86.3080 -80.3903 13.7568 -4.0115 -2.9408

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