GENERAL INFO

Title: 000287941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184545
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: -501.127343604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2975 -0.6139 0.0904 1.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5245 -71.0763 -66.4056 -0.9650 0.1210 1.1322

JOB |

Energies

Energy Value Units
SCF Done: -501.127330247 Eh
Zero-point correction 0.214578 Eh
Thermal correction to Energy 0.224778 Eh
Thermal correction to Enthalpy 0.225722 Eh
Thermal correction to Gibbs Free Energy 0.179503 Eh
Sum of electronic and zero-point Energies -500.912752 Eh
Sum of electronic and thermal Energies -500.902552 Eh
Sum of electronic and thermal Enthalpies -500.901608 Eh
Sum of electronic and thermal Free Energies -500.947828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2887 -0.6331 0.0839 1.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6112 -71.0771 -66.3929 -1.1101 0.1244 1.1035

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