GENERAL INFO

Title: 000228998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.023140874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0317 -0.3848 2.7680 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5272 -64.7327 -69.1425 -0.2618 -10.6955 -0.3351

JOB |

Energies

Energy Value Units
SCF Done: -464.023141148 Eh
Zero-point correction 0.212201 Eh
Thermal correction to Energy 0.223816 Eh
Thermal correction to Enthalpy 0.224760 Eh
Thermal correction to Gibbs Free Energy 0.173552 Eh
Sum of electronic and zero-point Energies -463.810940 Eh
Sum of electronic and thermal Energies -463.799325 Eh
Sum of electronic and thermal Enthalpies -463.798381 Eh
Sum of electronic and thermal Free Energies -463.849589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9969 -0.5117 -2.7728 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1458 -64.7464 -69.4694 -0.2588 -10.6286 -0.0073

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