GENERAL INFO

Title: 000029746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.950510149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2380 -1.1624 0.9931 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3650 -79.2435 -83.7057 -0.7494 -0.0955 1.7775

JOB |

Energies

Energy Value Units
SCF Done: -544.950614050 Eh
Zero-point correction 0.317465 Eh
Thermal correction to Energy 0.330559 Eh
Thermal correction to Enthalpy 0.331503 Eh
Thermal correction to Gibbs Free Energy 0.280378 Eh
Sum of electronic and zero-point Energies -544.633149 Eh
Sum of electronic and thermal Energies -544.620055 Eh
Sum of electronic and thermal Enthalpies -544.619111 Eh
Sum of electronic and thermal Free Energies -544.670236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 1.1234 1.0343 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3345 -79.1960 -83.8354 -0.8191 0.0950 -1.6380

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