GENERAL INFO

Title: 000095606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60813
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: -465.248517587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2830 -1.1463 -1.3856 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9528 -69.2268 -66.5331 4.3152 4.5773 -0.8189

JOB |

Energies

Energy Value Units
SCF Done: -465.248510470 Eh
Zero-point correction 0.240524 Eh
Thermal correction to Energy 0.249739 Eh
Thermal correction to Enthalpy 0.250683 Eh
Thermal correction to Gibbs Free Energy 0.206808 Eh
Sum of electronic and zero-point Energies -465.007986 Eh
Sum of electronic and thermal Energies -464.998772 Eh
Sum of electronic and thermal Enthalpies -464.997827 Eh
Sum of electronic and thermal Free Energies -465.041703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2768 1.1617 -1.3740 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9036 -69.2360 -66.5626 4.3478 -4.5035 0.8065

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