GENERAL INFO

Title: 000085783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.707346092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6052 2.1836 1.9296 2.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8493 -78.1545 -76.3539 5.2433 4.7062 -2.6604

JOB |

Energies

Energy Value Units
SCF Done: -505.707323789 Eh
Zero-point correction 0.285051 Eh
Thermal correction to Energy 0.298800 Eh
Thermal correction to Enthalpy 0.299744 Eh
Thermal correction to Gibbs Free Energy 0.246205 Eh
Sum of electronic and zero-point Energies -505.422273 Eh
Sum of electronic and thermal Energies -505.408524 Eh
Sum of electronic and thermal Enthalpies -505.407580 Eh
Sum of electronic and thermal Free Energies -505.461119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 2.3148 -1.8463 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4561 -79.7850 -76.0685 -5.0115 4.1144 3.1321

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