GENERAL INFO

Title: 000107098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.027079489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 0.7616 -1.8357 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9935 -86.3014 -98.6512 -2.9683 4.2252 0.2273

JOB |

Energies

Energy Value Units
SCF Done: -695.027088337 Eh
Zero-point correction 0.305891 Eh
Thermal correction to Energy 0.323070 Eh
Thermal correction to Enthalpy 0.324014 Eh
Thermal correction to Gibbs Free Energy 0.261304 Eh
Sum of electronic and zero-point Energies -694.721198 Eh
Sum of electronic and thermal Energies -694.704019 Eh
Sum of electronic and thermal Enthalpies -694.703075 Eh
Sum of electronic and thermal Free Energies -694.765784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 0.9348 -1.7597 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0960 -94.7123 -98.3184 -7.4885 2.3151 3.2430

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