GENERAL INFO

Title: 000017399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 3
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: -655.996809773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5526 -4.4452 -0.2089 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5108 -95.2804 -84.1314 12.2730 5.7155 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -655.996806383 Eh
Zero-point correction 0.291115 Eh
Thermal correction to Energy 0.309208 Eh
Thermal correction to Enthalpy 0.310152 Eh
Thermal correction to Gibbs Free Energy 0.240804 Eh
Sum of electronic and zero-point Energies -655.705691 Eh
Sum of electronic and thermal Energies -655.687598 Eh
Sum of electronic and thermal Enthalpies -655.686654 Eh
Sum of electronic and thermal Free Energies -655.756003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5295 -4.4408 0.3282 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5192 -95.6944 -83.9656 -12.1072 6.1628 -0.6118

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