GENERAL INFO

Title: 000061584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44782
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: -504.464285658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0809 1.4174 -1.0083 6.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9833 -77.5743 -70.1561 6.0791 -5.9008 -0.3674

JOB |

Energies

Energy Value Units
SCF Done: -504.464269100 Eh
Zero-point correction 0.259973 Eh
Thermal correction to Energy 0.275009 Eh
Thermal correction to Enthalpy 0.275953 Eh
Thermal correction to Gibbs Free Energy 0.214663 Eh
Sum of electronic and zero-point Energies -504.204296 Eh
Sum of electronic and thermal Energies -504.189260 Eh
Sum of electronic and thermal Enthalpies -504.188316 Eh
Sum of electronic and thermal Free Energies -504.249606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0689 1.3045 1.2132 6.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6640 -77.5751 -70.2484 -5.7172 -7.1371 -0.7084

Report data Creative Commons License
This HTML file Creative Commons License