GENERAL INFO

Title: 000157580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.942334003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9235 0.5850 -1.0102 1.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8265 -60.4864 -58.4720 0.2325 -4.0149 -3.1550

JOB |

Energies

Energy Value Units
SCF Done: -425.942327326 Eh
Zero-point correction 0.207283 Eh
Thermal correction to Energy 0.217032 Eh
Thermal correction to Enthalpy 0.217976 Eh
Thermal correction to Gibbs Free Energy 0.173883 Eh
Sum of electronic and zero-point Energies -425.735044 Eh
Sum of electronic and thermal Energies -425.725296 Eh
Sum of electronic and thermal Enthalpies -425.724352 Eh
Sum of electronic and thermal Free Energies -425.768445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 -0.6000 1.0335 1.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4953 -60.4322 -58.7022 -0.2954 4.1066 -3.1397

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