GENERAL INFO

Title: 000170226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -658.353088612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2806 -1.3217 0.0676 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3862 -87.6543 -87.5442 -2.1568 0.2284 -4.1131

JOB |

Energies

Energy Value Units
SCF Done: -658.353095972 Eh
Zero-point correction 0.336455 Eh
Thermal correction to Energy 0.355417 Eh
Thermal correction to Enthalpy 0.356361 Eh
Thermal correction to Gibbs Free Energy 0.286937 Eh
Sum of electronic and zero-point Energies -658.016641 Eh
Sum of electronic and thermal Energies -657.997679 Eh
Sum of electronic and thermal Enthalpies -657.996735 Eh
Sum of electronic and thermal Free Energies -658.066159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 1.2663 -0.4251 1.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6428 -84.7705 -90.2360 -2.3600 1.1200 2.9409

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