GENERAL INFO

Title: 000273836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170298
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: -501.151120216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2228 -0.0026 -2.1255 5.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1720 -62.6728 -66.0627 -0.0069 -6.6058 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -501.151101308 Eh
Zero-point correction 0.217439 Eh
Thermal correction to Energy 0.226927 Eh
Thermal correction to Enthalpy 0.227872 Eh
Thermal correction to Gibbs Free Energy 0.183134 Eh
Sum of electronic and zero-point Energies -500.933662 Eh
Sum of electronic and thermal Energies -500.924174 Eh
Sum of electronic and thermal Enthalpies -500.923230 Eh
Sum of electronic and thermal Free Energies -500.967968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1616 0.0000 2.2691 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3249 -62.6736 -66.5135 -0.0003 -7.1062 0.0003

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