GENERAL INFO

Title: 000017942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.438499281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3146 -0.6668 -1.9821 3.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8962 -68.0553 -70.8860 -2.7403 0.6736 0.9063

JOB |

Energies

Energy Value Units
SCF Done: -466.438454892 Eh
Zero-point correction 0.254410 Eh
Thermal correction to Energy 0.267936 Eh
Thermal correction to Enthalpy 0.268880 Eh
Thermal correction to Gibbs Free Energy 0.212930 Eh
Sum of electronic and zero-point Energies -466.184045 Eh
Sum of electronic and thermal Energies -466.170519 Eh
Sum of electronic and thermal Enthalpies -466.169575 Eh
Sum of electronic and thermal Free Energies -466.225525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2666 -1.4665 1.5630 3.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5142 -67.5431 -71.3748 1.6476 1.7808 0.4100

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