GENERAL INFO

Title: 000141570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 1
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: -619.896959331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2248 0.2879 -1.1665 1.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1361 -86.2829 -89.7530 0.0760 3.1358 -2.3367

JOB |

Energies

Energy Value Units
SCF Done: -619.896871283 Eh
Zero-point correction 0.313383 Eh
Thermal correction to Energy 0.323802 Eh
Thermal correction to Enthalpy 0.324747 Eh
Thermal correction to Gibbs Free Energy 0.278810 Eh
Sum of electronic and zero-point Energies -619.583488 Eh
Sum of electronic and thermal Energies -619.573069 Eh
Sum of electronic and thermal Enthalpies -619.572125 Eh
Sum of electronic and thermal Free Energies -619.618061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 -0.3135 1.1634 1.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1148 -86.2954 -89.7363 0.1606 -3.1467 -2.2523

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