GENERAL INFO

Title: 000253057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158603
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: -501.077280502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 1.1797 0.7808 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0169 -70.5945 -64.1931 0.5575 -0.7244 -4.8269

JOB |

Energies

Energy Value Units
SCF Done: -501.077247157 Eh
Zero-point correction 0.207786 Eh
Thermal correction to Energy 0.221412 Eh
Thermal correction to Enthalpy 0.222356 Eh
Thermal correction to Gibbs Free Energy 0.164525 Eh
Sum of electronic and zero-point Energies -500.869461 Eh
Sum of electronic and thermal Energies -500.855835 Eh
Sum of electronic and thermal Enthalpies -500.854891 Eh
Sum of electronic and thermal Free Energies -500.912722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.8295 1.1402 1.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1513 -66.6370 -68.1532 1.2204 0.0358 -5.7584

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