GENERAL INFO

Title: 000021900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14012
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: -655.971551375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1413 0.2618 0.0787 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3157 -91.2982 -85.0996 0.1796 -0.4612 -1.0990

JOB |

Energies

Energy Value Units
SCF Done: -655.971317098 Eh
Zero-point correction 0.295906 Eh
Thermal correction to Energy 0.310869 Eh
Thermal correction to Enthalpy 0.311813 Eh
Thermal correction to Gibbs Free Energy 0.253479 Eh
Sum of electronic and zero-point Energies -655.675411 Eh
Sum of electronic and thermal Energies -655.660448 Eh
Sum of electronic and thermal Enthalpies -655.659504 Eh
Sum of electronic and thermal Free Energies -655.717838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1379 -0.2976 0.0405 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4408 -91.4857 -84.9203 0.3464 0.4643 -0.0821

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