GENERAL INFO

Title: 000107515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.222835549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 2.6190 0.9875 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0700 -71.6391 -65.8396 -7.5061 -2.0300 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -465.222827784 Eh
Zero-point correction 0.235225 Eh
Thermal correction to Energy 0.246971 Eh
Thermal correction to Enthalpy 0.247915 Eh
Thermal correction to Gibbs Free Energy 0.198377 Eh
Sum of electronic and zero-point Energies -464.987602 Eh
Sum of electronic and thermal Energies -464.975857 Eh
Sum of electronic and thermal Enthalpies -464.974913 Eh
Sum of electronic and thermal Free Energies -465.024450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9369 -2.8215 0.6958 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2863 -72.8560 -65.4321 -7.6685 1.0943 1.4096

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