GENERAL INFO

Title: 000297141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189199
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: -618.888954951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 0.0634 -1.7523 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6213 -84.6454 -88.9993 0.0745 -8.4820 1.0039

JOB |

Energies

Energy Value Units
SCF Done: -618.888810883 Eh
Zero-point correction 0.295490 Eh
Thermal correction to Energy 0.310717 Eh
Thermal correction to Enthalpy 0.311661 Eh
Thermal correction to Gibbs Free Energy 0.252960 Eh
Sum of electronic and zero-point Energies -618.593321 Eh
Sum of electronic and thermal Energies -618.578094 Eh
Sum of electronic and thermal Enthalpies -618.577149 Eh
Sum of electronic and thermal Free Energies -618.635850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 -0.3763 -1.7201 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5583 -84.2059 -89.5837 -2.2454 -8.1290 0.0441

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