GENERAL INFO

Title: 000112229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
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: -542.748091429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.4213 0.0874 0.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0114 -72.2702 -79.2111 1.2947 -0.5153 -3.0713

JOB |

Energies

Energy Value Units
SCF Done: -542.748094081 Eh
Zero-point correction 0.280246 Eh
Thermal correction to Energy 0.296333 Eh
Thermal correction to Enthalpy 0.297277 Eh
Thermal correction to Gibbs Free Energy 0.236377 Eh
Sum of electronic and zero-point Energies -542.467848 Eh
Sum of electronic and thermal Energies -542.451761 Eh
Sum of electronic and thermal Enthalpies -542.450817 Eh
Sum of electronic and thermal Free Energies -542.511717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.4241 -0.0720 0.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9705 -72.1135 -79.4308 -1.2941 0.4417 -2.7943

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