GENERAL INFO

Title: 000216297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.114063564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6396 -3.4453 -0.1223 5.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0014 -68.6793 -66.2993 -4.8391 -0.1008 -0.0906

JOB |

Energies

Energy Value Units
SCF Done: -501.114068941 Eh
Zero-point correction 0.208292 Eh
Thermal correction to Energy 0.221603 Eh
Thermal correction to Enthalpy 0.222547 Eh
Thermal correction to Gibbs Free Energy 0.166905 Eh
Sum of electronic and zero-point Energies -500.905777 Eh
Sum of electronic and thermal Energies -500.892466 Eh
Sum of electronic and thermal Enthalpies -500.891522 Eh
Sum of electronic and thermal Free Energies -500.947164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 -3.4448 0.0007 5.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3864 -68.8031 -66.2956 -5.5419 0.0101 -0.0018

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