GENERAL INFO

Title: 000249263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153464
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: -464.042058518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7199 -2.8980 0.3917 3.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1146 -74.3037 -63.3292 -3.8301 0.2868 1.3239

JOB |

Energies

Energy Value Units
SCF Done: -464.042104580 Eh
Zero-point correction 0.214726 Eh
Thermal correction to Energy 0.225147 Eh
Thermal correction to Enthalpy 0.226091 Eh
Thermal correction to Gibbs Free Energy 0.177689 Eh
Sum of electronic and zero-point Energies -463.827378 Eh
Sum of electronic and thermal Energies -463.816958 Eh
Sum of electronic and thermal Enthalpies -463.816013 Eh
Sum of electronic and thermal Free Energies -463.864416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 -2.8443 0.5338 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8489 -74.6082 -63.5246 -3.1882 0.3706 1.9856

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