GENERAL INFO

Title: 000144408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77236
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: -542.789724439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2195 1.4322 2.0569 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5619 -78.7230 -71.4727 0.7065 -3.2775 -3.6258

JOB |

Energies

Energy Value Units
SCF Done: -542.789750990 Eh
Zero-point correction 0.286222 Eh
Thermal correction to Energy 0.299720 Eh
Thermal correction to Enthalpy 0.300664 Eh
Thermal correction to Gibbs Free Energy 0.246708 Eh
Sum of electronic and zero-point Energies -542.503529 Eh
Sum of electronic and thermal Energies -542.490031 Eh
Sum of electronic and thermal Enthalpies -542.489087 Eh
Sum of electronic and thermal Free Energies -542.543043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2208 1.3510 2.1109 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5588 -78.4011 -71.6843 0.8875 -3.1290 -3.8662

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