GENERAL INFO

Title: 000144284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77331
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: -505.678486485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9286 -0.0152 2.6871 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7557 -72.9361 -82.3435 -1.8315 -1.8973 0.6386

JOB |

Energies

Energy Value Units
SCF Done: -505.678485042 Eh
Zero-point correction 0.281076 Eh
Thermal correction to Energy 0.297137 Eh
Thermal correction to Enthalpy 0.298082 Eh
Thermal correction to Gibbs Free Energy 0.238256 Eh
Sum of electronic and zero-point Energies -505.397409 Eh
Sum of electronic and thermal Energies -505.381348 Eh
Sum of electronic and thermal Enthalpies -505.380403 Eh
Sum of electronic and thermal Free Energies -505.440229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 0.7139 2.6318 2.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2279 -73.5195 -82.4708 -1.7968 -1.0223 -1.5970

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