GENERAL INFO

Title: 000155295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96163
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: -542.812456641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 1.6396 -0.6307 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3729 -80.3402 -75.7402 0.7653 1.0984 2.9632

JOB |

Energies

Energy Value Units
SCF Done: -542.812355759 Eh
Zero-point correction 0.280155 Eh
Thermal correction to Energy 0.295919 Eh
Thermal correction to Enthalpy 0.296863 Eh
Thermal correction to Gibbs Free Energy 0.236517 Eh
Sum of electronic and zero-point Energies -542.532201 Eh
Sum of electronic and thermal Energies -542.516437 Eh
Sum of electronic and thermal Enthalpies -542.515492 Eh
Sum of electronic and thermal Free Energies -542.575838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6507 -1.7213 -0.2620 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3720 -81.4171 -74.6678 0.1690 -1.3069 -1.6249

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