GENERAL INFO

Title: 000233271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O
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: -656.627373631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3467 0.1615 -0.7231 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1584 -96.5751 -91.5027 2.9811 0.4328 -2.2186

JOB |

Energies

Energy Value Units
SCF Done: -656.627320552 Eh
Zero-point correction 0.280867 Eh
Thermal correction to Energy 0.298202 Eh
Thermal correction to Enthalpy 0.299146 Eh
Thermal correction to Gibbs Free Energy 0.235560 Eh
Sum of electronic and zero-point Energies -656.346453 Eh
Sum of electronic and thermal Energies -656.329119 Eh
Sum of electronic and thermal Enthalpies -656.328175 Eh
Sum of electronic and thermal Free Energies -656.391761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3522 -0.0209 0.7322 1.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6711 -97.0604 -90.9416 -3.3169 0.2118 -1.2500

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