GENERAL INFO

Title: 000089669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57910
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: -655.993354171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0409 1.6030 0.9846 2.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4041 -88.3506 -89.2584 -2.1457 -6.9184 -9.4206

JOB |

Energies

Energy Value Units
SCF Done: -655.993283840 Eh
Zero-point correction 0.291196 Eh
Thermal correction to Energy 0.308248 Eh
Thermal correction to Enthalpy 0.309192 Eh
Thermal correction to Gibbs Free Energy 0.243157 Eh
Sum of electronic and zero-point Energies -655.702088 Eh
Sum of electronic and thermal Energies -655.685036 Eh
Sum of electronic and thermal Enthalpies -655.684092 Eh
Sum of electronic and thermal Free Energies -655.750127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 -1.2965 1.3433 2.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2616 -92.2572 -85.3683 7.6009 -0.5739 8.9305

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