GENERAL INFO

Title: 000298865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -656.013058324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4653 0.6285 2.1938 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1119 -84.2384 -90.6473 1.3246 -2.4574 -1.7457

JOB |

Energies

Energy Value Units
SCF Done: -656.013085416 Eh
Zero-point correction 0.295791 Eh
Thermal correction to Energy 0.311130 Eh
Thermal correction to Enthalpy 0.312074 Eh
Thermal correction to Gibbs Free Energy 0.253310 Eh
Sum of electronic and zero-point Energies -655.717295 Eh
Sum of electronic and thermal Energies -655.701956 Eh
Sum of electronic and thermal Enthalpies -655.701011 Eh
Sum of electronic and thermal Free Energies -655.759775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3146 -0.6451 -2.3476 3.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9192 -84.0963 -91.1536 -1.6322 1.6366 -1.6532

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