GENERAL INFO

Title: 000246571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.913507953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 -0.6300 -1.6354 2.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4192 -84.1614 -91.0900 4.4763 5.8089 -2.1864

JOB |

Energies

Energy Value Units
SCF Done: -618.913503316 Eh
Zero-point correction 0.296276 Eh
Thermal correction to Energy 0.310366 Eh
Thermal correction to Enthalpy 0.311310 Eh
Thermal correction to Gibbs Free Energy 0.256370 Eh
Sum of electronic and zero-point Energies -618.617228 Eh
Sum of electronic and thermal Energies -618.603138 Eh
Sum of electronic and thermal Enthalpies -618.602193 Eh
Sum of electronic and thermal Free Energies -618.657133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 1.3993 -0.8385 2.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5817 -88.1854 -85.8661 7.5891 -3.0342 2.4910

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