GENERAL INFO

Title: 000090587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.872691861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 -0.4809 -1.5346 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8982 -80.1178 -84.1152 -3.0644 -7.3184 -1.4108

JOB |

Energies

Energy Value Units
SCF Done: -580.872665247 Eh
Zero-point correction 0.289262 Eh
Thermal correction to Energy 0.304459 Eh
Thermal correction to Enthalpy 0.305403 Eh
Thermal correction to Gibbs Free Energy 0.246302 Eh
Sum of electronic and zero-point Energies -580.583403 Eh
Sum of electronic and thermal Energies -580.568206 Eh
Sum of electronic and thermal Enthalpies -580.567262 Eh
Sum of electronic and thermal Free Energies -580.626363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 -0.6123 -1.5485 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2340 -80.6436 -84.4578 -2.9470 -7.1488 -2.1049

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