GENERAL INFO

Title: 000234231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136090
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: -616.757171172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 1.1857 -2.1324 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6207 -76.0753 -84.7331 3.5434 5.6328 1.4504

JOB |

Energies

Energy Value Units
SCF Done: -616.757136666 Eh
Zero-point correction 0.263203 Eh
Thermal correction to Energy 0.277953 Eh
Thermal correction to Enthalpy 0.278897 Eh
Thermal correction to Gibbs Free Energy 0.221391 Eh
Sum of electronic and zero-point Energies -616.493933 Eh
Sum of electronic and thermal Energies -616.479183 Eh
Sum of electronic and thermal Enthalpies -616.478239 Eh
Sum of electronic and thermal Free Energies -616.535745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 -1.2470 -2.2135 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8622 -77.4897 -83.6277 3.7469 -6.2090 0.1299

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