GENERAL INFO

Title: 000033942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.057786907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 1.3220 -0.8096 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8865 -59.8949 -69.7564 6.1900 -5.5832 -0.4389

JOB |

Energies

Energy Value Units
SCF Done: -464.057789967 Eh
Zero-point correction 0.213364 Eh
Thermal correction to Energy 0.224989 Eh
Thermal correction to Enthalpy 0.225933 Eh
Thermal correction to Gibbs Free Energy 0.176208 Eh
Sum of electronic and zero-point Energies -463.844426 Eh
Sum of electronic and thermal Energies -463.832801 Eh
Sum of electronic and thermal Enthalpies -463.831857 Eh
Sum of electronic and thermal Free Energies -463.881582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7836 1.3302 0.8078 1.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5309 -60.0019 -69.7882 -6.1016 -5.4501 0.3467

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