GENERAL INFO

Title: 000091133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59275
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: -504.406035743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6691 -1.0115 0.6690 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5656 -70.4399 -74.9971 -3.3311 2.5992 1.3278

JOB |

Energies

Energy Value Units
SCF Done: -504.406010880 Eh
Zero-point correction 0.257547 Eh
Thermal correction to Energy 0.273230 Eh
Thermal correction to Enthalpy 0.274174 Eh
Thermal correction to Gibbs Free Energy 0.213153 Eh
Sum of electronic and zero-point Energies -504.148464 Eh
Sum of electronic and thermal Energies -504.132781 Eh
Sum of electronic and thermal Enthalpies -504.131837 Eh
Sum of electronic and thermal Free Energies -504.192858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7405 0.9943 0.4897 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2505 -70.4347 -74.4995 -3.1241 -2.2440 -1.8180

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