GENERAL INFO

Title: 000095642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60804
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: -505.679186853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 -0.2468 -3.0592 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0342 -73.5597 -80.6312 1.8086 11.1088 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -505.679157428 Eh
Zero-point correction 0.281628 Eh
Thermal correction to Energy 0.297450 Eh
Thermal correction to Enthalpy 0.298394 Eh
Thermal correction to Gibbs Free Energy 0.236392 Eh
Sum of electronic and zero-point Energies -505.397529 Eh
Sum of electronic and thermal Energies -505.381708 Eh
Sum of electronic and thermal Enthalpies -505.380763 Eh
Sum of electronic and thermal Free Energies -505.442765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6481 0.7097 -2.9987 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6449 -74.1560 -80.3851 -1.6920 11.1525 1.8908

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