GENERAL INFO

Title: 000075767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47837
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: -695.017220268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3592 -1.2466 3.8348 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4446 -98.6112 -94.8357 2.1796 -10.8288 -3.6321

JOB |

Energies

Energy Value Units
SCF Done: -695.017218626 Eh
Zero-point correction 0.306147 Eh
Thermal correction to Energy 0.323643 Eh
Thermal correction to Enthalpy 0.324588 Eh
Thermal correction to Gibbs Free Energy 0.257655 Eh
Sum of electronic and zero-point Energies -694.711072 Eh
Sum of electronic and thermal Energies -694.693575 Eh
Sum of electronic and thermal Enthalpies -694.692631 Eh
Sum of electronic and thermal Free Energies -694.759563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3403 2.8528 -2.8653 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8804 -94.8436 -98.5190 -7.2804 9.2165 -3.6039

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