GENERAL INFO

Title: 000082026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 2
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: -617.695804180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.2894 -0.0005 2.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1321 -77.9316 -81.7547 -0.0008 -2.6230 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -617.695803266 Eh
Zero-point correction 0.271739 Eh
Thermal correction to Energy 0.288180 Eh
Thermal correction to Enthalpy 0.289124 Eh
Thermal correction to Gibbs Free Energy 0.228326 Eh
Sum of electronic and zero-point Energies -617.424064 Eh
Sum of electronic and thermal Energies -617.407624 Eh
Sum of electronic and thermal Enthalpies -617.406679 Eh
Sum of electronic and thermal Free Energies -617.467478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.2894 -0.0005 2.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1587 -77.8948 -81.7279 -0.0009 2.5062 0.0019

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