GENERAL INFO

Title: 000095483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
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: -348.618403295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9577 -0.0622 1.1968 1.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4510 -47.9149 -52.4539 0.0565 -1.9890 -1.1950

JOB |

Energies

Energy Value Units
SCF Done: -348.618458728 Eh
Zero-point correction 0.169330 Eh
Thermal correction to Energy 0.179602 Eh
Thermal correction to Enthalpy 0.180546 Eh
Thermal correction to Gibbs Free Energy 0.135280 Eh
Sum of electronic and zero-point Energies -348.449128 Eh
Sum of electronic and thermal Energies -348.438857 Eh
Sum of electronic and thermal Enthalpies -348.437913 Eh
Sum of electronic and thermal Free Energies -348.483179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9251 -0.2268 -1.2026 1.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2800 -47.4550 -52.9333 -0.8907 -1.3282 0.0625

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