GENERAL INFO

Title: 000041690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -543.764621620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6544 -0.0008 1.3747 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3621 -78.6777 -79.5126 0.0114 -6.3156 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -543.764618276 Eh
Zero-point correction 0.295549 Eh
Thermal correction to Energy 0.308238 Eh
Thermal correction to Enthalpy 0.309182 Eh
Thermal correction to Gibbs Free Energy 0.255951 Eh
Sum of electronic and zero-point Energies -543.469069 Eh
Sum of electronic and thermal Energies -543.456380 Eh
Sum of electronic and thermal Enthalpies -543.455436 Eh
Sum of electronic and thermal Free Energies -543.508667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6572 0.0016 1.3671 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8207 -78.6778 -79.4730 -0.0091 -6.3269 -0.0029

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