GENERAL INFO

Title: 000296981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189312
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: -501.165768095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9774 0.6287 -0.9855 1.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1666 -66.5741 -69.6963 -1.5739 2.8673 1.8215

JOB |

Energies

Energy Value Units
SCF Done: -501.165796201 Eh
Zero-point correction 0.214379 Eh
Thermal correction to Energy 0.224688 Eh
Thermal correction to Enthalpy 0.225633 Eh
Thermal correction to Gibbs Free Energy 0.178226 Eh
Sum of electronic and zero-point Energies -500.951417 Eh
Sum of electronic and thermal Energies -500.941108 Eh
Sum of electronic and thermal Enthalpies -500.940164 Eh
Sum of electronic and thermal Free Energies -500.987571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9282 -0.5323 -1.0847 1.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9020 -66.2668 -70.2380 -1.2732 -2.5869 -1.5625

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