GENERAL INFO

Title: 000246921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.745306005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5862 -1.8295 -2.9479 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9623 -83.2384 -86.6675 2.5138 4.2799 -4.0409

JOB |

Energies

Energy Value Units
SCF Done: -543.745240151 Eh
Zero-point correction 0.291214 Eh
Thermal correction to Energy 0.306115 Eh
Thermal correction to Enthalpy 0.307059 Eh
Thermal correction to Gibbs Free Energy 0.247099 Eh
Sum of electronic and zero-point Energies -543.454026 Eh
Sum of electronic and thermal Energies -543.439125 Eh
Sum of electronic and thermal Enthalpies -543.438181 Eh
Sum of electronic and thermal Free Energies -543.498142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 0.4848 -3.4426 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9145 -80.8426 -89.4694 0.9813 -4.9327 1.6017

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