GENERAL INFO

Title: 000144685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
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: -504.513397183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3156 0.9698 -2.6672 3.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1914 -71.1836 -79.7724 0.9352 -5.1240 1.3010

JOB |

Energies

Energy Value Units
SCF Done: -504.513413388 Eh
Zero-point correction 0.266503 Eh
Thermal correction to Energy 0.278239 Eh
Thermal correction to Enthalpy 0.279183 Eh
Thermal correction to Gibbs Free Energy 0.229647 Eh
Sum of electronic and zero-point Energies -504.246910 Eh
Sum of electronic and thermal Energies -504.235174 Eh
Sum of electronic and thermal Enthalpies -504.234230 Eh
Sum of electronic and thermal Free Energies -504.283766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 0.9601 -2.7045 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8521 -71.1127 -80.1622 0.7785 -4.9695 1.2159

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