GENERAL INFO

Title: 000278118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.628433942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4354 0.3251 -0.1201 2.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1987 -87.1178 -91.7996 -3.3191 0.6799 -1.0247

JOB |

Energies

Energy Value Units
SCF Done: -618.628427009 Eh
Zero-point correction 0.281814 Eh
Thermal correction to Energy 0.295421 Eh
Thermal correction to Enthalpy 0.296365 Eh
Thermal correction to Gibbs Free Energy 0.241242 Eh
Sum of electronic and zero-point Energies -618.346613 Eh
Sum of electronic and thermal Energies -618.333006 Eh
Sum of electronic and thermal Enthalpies -618.332062 Eh
Sum of electronic and thermal Free Energies -618.387185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 -0.3590 -0.1099 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3477 -86.9263 -91.9729 -3.1500 -0.0499 0.4049

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