GENERAL INFO

Title: 000254373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157397
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: -464.051661958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9942 1.1846 0.1837 1.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9440 -63.0937 -70.6293 -1.6191 0.1416 1.6229

JOB |

Energies

Energy Value Units
SCF Done: -464.051672794 Eh
Zero-point correction 0.213464 Eh
Thermal correction to Energy 0.224717 Eh
Thermal correction to Enthalpy 0.225661 Eh
Thermal correction to Gibbs Free Energy 0.175951 Eh
Sum of electronic and zero-point Energies -463.838209 Eh
Sum of electronic and thermal Energies -463.826955 Eh
Sum of electronic and thermal Enthalpies -463.826011 Eh
Sum of electronic and thermal Free Energies -463.875722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9928 1.1905 0.1500 1.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3487 -63.0570 -70.5940 -1.5214 0.7003 1.5215

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