GENERAL INFO

Title: 000234292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136038
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: -618.932480336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1685 -1.1884 0.8131 1.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3292 -89.9802 -83.7837 0.1287 2.3412 2.4335

JOB |

Energies

Energy Value Units
SCF Done: -618.932420144 Eh
Zero-point correction 0.300312 Eh
Thermal correction to Energy 0.313749 Eh
Thermal correction to Enthalpy 0.314693 Eh
Thermal correction to Gibbs Free Energy 0.259863 Eh
Sum of electronic and zero-point Energies -618.632108 Eh
Sum of electronic and thermal Energies -618.618671 Eh
Sum of electronic and thermal Enthalpies -618.617727 Eh
Sum of electronic and thermal Free Energies -618.672557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1580 1.1909 0.8116 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3480 -89.9967 -83.7522 0.1781 -2.3230 -2.4464

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